diff --git a/.travis.yml b/.travis.yml
index b86634a232ec6920def2b6be818ad7b1b8020c2b..4f344159d14ac33676b9f2bd3eef67b3c3df6b2e 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -30,11 +30,6 @@ matrix:
dist: trusty
sudo: required
env: PLUMED_CC=gcc PLUMED_CXX=g++ PLUMED_CXXFLAGS=-O3 LAPACK=yes
-# then I try serial compiler on UBUNTU precise
- - os: linux
- dist: precise
- sudo: required
- env: PLUMED_CC=gcc PLUMED_CXX=g++
# test using external blas with internal lapack
- os: linux
dist: trusty
@@ -85,7 +80,7 @@ install:
# I use 1.71 since 1.72 seems to report a lot of false positive
- if test "$CPPCHECK" == yes ; then ./.travis/install.cppcheck $CPPCHECK_VERSION ; fi
# for plumedcheck I need latest gawk
- - if test "$CPPCHECK" == yes ; then ./.travis/install.gawk ; fi
+ - if test "$CPPCHECK" == yes ; then ./.travis/install.gawk 4.1.4 ; fi
# installation of these packages takes a lot of time
# we do it only when needed
- if test "$PLUMED_CXX" == "mpic++" -a "$TRAVIS_OS_NAME" == "linux" ; then sudo apt-get install -y libopenmpi-dev openmpi-bin ; fi
diff --git a/.travis/install.cppcheck b/.travis/install.cppcheck
index 25543080f983183abe83aa534786eea78af63679..b00de738de4a5682e13cb1dc4c9e447a28d2077e 100755
--- a/.travis/install.cppcheck
+++ b/.travis/install.cppcheck
@@ -3,6 +3,7 @@
set -e
set -x
+cd "$(mktemp -d)"
git clone https://github.com/danmar/cppcheck.git
cd cppcheck
@@ -15,12 +16,9 @@ else
version=$(git tag | tail -n 1)
fi
-
git checkout $version
make -j 4 install CFGDIR="$HOME/opt/share/cppcheck/" CXXFLAGS="-O2 -march=native -mtune=native -Wunreachable-code" PREFIX="$HOME/opt"
cd ../
cppcheck --version
-
-
diff --git a/.travis/install.doxygen b/.travis/install.doxygen
index 7a425f33da380f8acd1753b03fd8c83794d3e4a4..1f020a22e0a5d7e0aa9b17b68fac69811c4642e1 100755
--- a/.travis/install.doxygen
+++ b/.travis/install.doxygen
@@ -3,6 +3,8 @@
set -e
set -x
+cd "$(mktemp -d)"
+
git clone https://github.com/doxygen/doxygen.git
cd doxygen
diff --git a/.travis/install.gawk b/.travis/install.gawk
index a0a66370e1e15898f13584906b7848782649cd02..d7fdf6edf2ff42d8ce8ab37c6564d9a8e0064d45 100755
--- a/.travis/install.gawk
+++ b/.travis/install.gawk
@@ -3,12 +3,25 @@
set -e
set -x
-echo "installing latest gawk"
-wget http://git.savannah.gnu.org/cgit/gawk.git/snapshot/gawk-4.1.4.tar.gz
-tar xzf gawk-4.1.4.tar.gz
-cd gawk-4.1.4
+cd "$(mktemp -d)"
+
+version=4.1.4
+
+if [ -n "$1" ] ; then
+ version=$1
+fi
+
+echo "installing gawk $version"
+
+wget http://git.savannah.gnu.org/cgit/gawk.git/snapshot/gawk-$version.tar.gz
+
+tar xzf gawk-$version.tar.gz
+
+cd gawk-$version
+
./configure --prefix="$HOME/opt"
+
make -j 4
+
make install
-cd ../
diff --git a/.travis/install.xdrfile b/.travis/install.xdrfile
index 96fa78f40cbb085d90c908609fef081c615241c0..296a8eaf3d1bb363dd05987c077b16d2af7f36ee 100755
--- a/.travis/install.xdrfile
+++ b/.travis/install.xdrfile
@@ -3,16 +3,25 @@
set -e
set -x
+cd "$(mktemp -d)"
+
echo "installing xdrfile library"
# wget ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz
# xdrfile was removed from gromacs ftp
# as a workaround I added a copy to people.sissa.it/~bussi/plumed
# this complies with its license
+
wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
+
tar xzf xdrfile-1.1.4.tar.gz
+
cd xdrfile-1.1.4
+
./configure --enable-shared --prefix="$HOME/opt"
+
make
+
make install
+
cd ../
diff --git a/CHANGES/v2.4.txt b/CHANGES/v2.4.txt
index da8969083fc5c02de5c2c5ef1a645e0e3bb87b36..c7c15e866cd6b4286a779f11071c1b2d854eb08d 100644
--- a/CHANGES/v2.4.txt
+++ b/CHANGES/v2.4.txt
@@ -5,6 +5,12 @@
This page contains changes that will end up in 2.4
Changes from version 2.3 which are relevant for users:
+- Changes leading to incompatible behavior:
+ - A c++11 compliant compiler is required (see \issue{212}). This should mean:
+ - gcc 4.8
+ - clang 3.3
+ - intel 15
+- Other changes:
- \ref PBMETAD : multiple walkers using files (thanks to Marco De La Pierre).
- \ref PBMETAD : adaptive gaussians
- \ref PBMETAD : default names for GRID and FILE (usefull with many collective variables)
@@ -15,4 +21,5 @@ Changes from version 2.3 which are relevant for developers:
PLUMED totally exception safe (there are still many non-safe pointers around),
this made it possible to add a regtest that actually tests erroneous cmd strings
and erroneous inputs.
+ - Due to the required c++11 support, travis-ci test on Ubuntu Precise has been removed.
*/
diff --git a/README b/README
index 341cc3fd083084d37d79a92f2a8233bc63250ec8..55e6b5eba3a01ebc2f3b6e11dd6c17966d4b688f 100644
--- a/README
+++ b/README
@@ -23,7 +23,7 @@ http://www.plumed.org/documentation
Needed software:
* GNU make
-* c/c++ compiler
+* c/c++ compiler (c++11 support is required as of version 2.4).
* a modern version of the "patch"
* support for POSIX library dirent.h
* xxd (present in most unix distributions)
diff --git a/configure b/configure
index eda363efcf5554e750586b2f6633b7dae06d89af..0b4f7aef76a1a233a818fd471bc1f442d76f492b 100755
--- a/configure
+++ b/configure
@@ -4443,9 +4443,9 @@ rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
save_CXXFLAGS="$CXXFLAGS"
- CXXFLAGS="$CXXFLAGS -ansi"
- { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -ansi" >&5
-$as_echo_n "checking whether $CXX accepts -ansi... " >&6; }
+ CXXFLAGS="$CXXFLAGS -std=c++11"
+ { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX accepts -std=c++11" >&5
+$as_echo_n "checking whether $CXX accepts -std=c++11... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
@@ -5056,11 +5056,15 @@ rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
-{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX supports explicit" >&5
-$as_echo_n "checking whether $CXX supports explicit... " >&6; }
+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX declares c++11 support" >&5
+$as_echo_n "checking whether $CXX declares c++11 support... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
- class A{explicit A(){}};
+
+#if __cplusplus <= 199711L
+this_compiler_does_not_support_cxx11
+#endif
+
int
main ()
{
@@ -5075,13 +5079,14 @@ $as_echo "yes" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; } ;
- $as_echo "#define explicit /**/" >>confdefs.h
-
+ as_fn_error $? "C++11 support is required" "$LINENO" 5
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
+
+
if test "$dependency_tracking" = true
then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX can generate dependency file with -MM -MF" >&5
diff --git a/configure.ac b/configure.ac
index b9ecf5beca7dcd5c71370523c3220f583dc00891..be80486cdf7ff2a14bf00375e621c8396ba4cbf8 100644
--- a/configure.ac
+++ b/configure.ac
@@ -252,7 +252,7 @@ if test $basic_warnings == true
then
PLUMED_CHECK_CXXFLAG([-Wall])
PLUMED_CHECK_CXXFLAG([-pedantic])
- PLUMED_CHECK_CXXFLAG([-ansi])
+ PLUMED_CHECK_CXXFLAG([-std=c++11])
fi
if test $debug == true
@@ -282,11 +282,17 @@ then
PLUMED_CHECK_CXXFLAG([-Wold-style-cast])
fi
-AC_MSG_CHECKING([whether $CXX supports explicit])
-AC_COMPILE_IFELSE([AC_LANG_PROGRAM([ class A{explicit A(){}};])],
+AC_MSG_CHECKING([whether $CXX declares c++11 support])
+AC_COMPILE_IFELSE([AC_LANG_PROGRAM([
+#if __cplusplus <= 199711L
+this_compiler_does_not_support_cxx11
+#endif
+])],
[AC_MSG_RESULT([yes])],
[AC_MSG_RESULT([no]) ;
- AC_DEFINE([explicit],[])])
+ AC_MSG_ERROR([C++11 support is required])])
+
+
AC_SUBST(disable_dependency_tracking)
diff --git a/developer-doc/HowToContributeToPlumed.txt b/developer-doc/HowToContributeToPlumed.txt
index 8f148b6e1778be6841edf7975d5f1290576288bd..ed259b6145d0a4f2e80ff538b8f9bcc1b0948621 100644
--- a/developer-doc/HowToContributeToPlumed.txt
+++ b/developer-doc/HowToContributeToPlumed.txt
@@ -151,7 +151,8 @@ libraries so as to make compilation straightforward for users who are using/not
on how to add complilation options on this page: \ref UsingExternalLibs. N.B. you should only need to modify the configure
scripts if you are using modules. Flags for activating your module at configure time will be generated automatically.
- We ask you not to include C++ features that are too new and not supported by the vast majority of compilers.
-As of PLUMED v2.3, we are not using any C++11 feature. This might change in the future as compilers are improved.
+Until PLUMED v2.3, we were not using any C++11 feature. Since PLUMED v2.4, a C++11-compliant compiler is explicitly
+requested and so you can use C++11 features.
\subsection ctesting Writing regression tests
diff --git a/regtest/basic/rt-make-mw/main.cpp b/regtest/basic/rt-make-mw/main.cpp
index 6f4e4c8ff0d9e53baa23f9180a4b16e39dec74a6..fc435d19f06ac888c9418095f77c80787a5a8e9a 100644
--- a/regtest/basic/rt-make-mw/main.cpp
+++ b/regtest/basic/rt-make-mw/main.cpp
@@ -4,7 +4,7 @@
using namespace PLMD;
-void go(Plumed* p,int natoms,unsigned iw,unsigned is){
+void go(Plumed& p,int natoms,unsigned iw,unsigned is){
std::vector<double> positions(3*natoms,0.0);
for(unsigned i=0;i<natoms;i++) positions[i]=i+iw+is;
std::vector<double> masses(natoms,1.0);
@@ -12,38 +12,41 @@ void go(Plumed* p,int natoms,unsigned iw,unsigned is){
std::vector<double> box(9,0.0);
std::vector<double> virial(9,0.0);
- p->cmd("setStep",&is);
- p->cmd("setPositions",&positions[0]);
- p->cmd("setBox",&box[0]);
- p->cmd("setForces",&forces[0]);
- p->cmd("setVirial",&virial[0]);
- p->cmd("setMasses",&masses[0]);
- p->cmd("calc");
+ p.cmd("setStep",&is);
+ p.cmd("setPositions",&positions[0]);
+ p.cmd("setBox",&box[0]);
+ p.cmd("setForces",&forces[0]);
+ p.cmd("setVirial",&virial[0]);
+ p.cmd("setMasses",&masses[0]);
+ p.cmd("calc");
}
int main(){
- std::vector<Plumed*> p;
+/*
+ This regtest uses a STL containing Plumed objects.
+ This is only possible with a c++11 compiler that implements move semantics.
+*/
+ std::vector<Plumed> p;
unsigned nwalkers=3;
unsigned nsteps=10;
p.resize(nwalkers);
- for(unsigned iw=0;iw<nwalkers;iw++) p[iw]=new Plumed;
int natoms=10;
for(unsigned iw=0;iw<nwalkers;iw++){
- p[iw]->cmd("setNatoms",&natoms);
+ p[iw].cmd("setNatoms",&natoms);
std::ostringstream iwss;
iwss<<iw;
std::string file;
file="test." + iwss.str() + ".log";
- p[iw]->cmd("setLogFile",file.c_str());
+ p[iw].cmd("setLogFile",file.c_str());
file="plumed." + iwss.str() + ".dat";
- p[iw]->cmd("setPlumedDat",file.c_str());
- p[iw]->cmd("init");
+ p[iw].cmd("setPlumedDat",file.c_str());
+ p[iw].cmd("init");
}
// half steps for each walker
@@ -52,7 +55,5 @@ int main(){
// other half steps for each walker
for(unsigned iw=0;iw<nwalkers;iw++) for(unsigned is=nsteps/2;is<nsteps;is++) go(p[iw],natoms,iw,is);
- for(unsigned iw=0;iw<nwalkers;iw++) delete p[iw];
-
return 0;
}
diff --git a/regtest/crystallization/rt-spherical-integral/config b/regtest/crystallization/rt-spherical-integral/config
index 31b0428ecb877af3773c67492e5ed02d76fbda18..86881dd730e4432aee2f654848b24a98396564b2 100644
--- a/regtest/crystallization/rt-spherical-integral/config
+++ b/regtest/crystallization/rt-spherical-integral/config
@@ -1,3 +1,4 @@
type=driver
+plumed_modules=crystallization
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"
diff --git a/regtest/multicolvar/rt-dist-contour/deriv.reference b/regtest/multicolvar/rt-dist-contour/deriv.reference
index 148e921166fac9db5f0425d1aef6402679c141f1..531fbfce89dd19ab6d5085ec44ac370d4d2f0496 100644
--- a/regtest/multicolvar/rt-dist-contour/deriv.reference
+++ b/regtest/multicolvar/rt-dist-contour/deriv.reference
@@ -1,10 +1,10 @@
#! FIELDS time parameter dc.qdist
0.000000 0 0.0000
0.000000 1 0.0000
- 0.000000 2 2.7307
+ 0.000000 2 -2.7307
0.000000 3 0.0000
0.000000 4 0.0000
- 0.000000 5 -2.7307
+ 0.000000 5 2.7307
0.000000 6 0.0000
0.000000 7 0.0000
0.000000 8 0.0000
@@ -13,2044 +13,2044 @@
0.000000 11 0.0000
0.000000 12 0.0000
0.000000 13 0.0000
- 0.000000 14 3.7283
+ 0.000000 14 -3.7283
1.000000 0 -0.0099
1.000000 1 -0.0015
- 1.000000 2 2.8856
+ 1.000000 2 -2.8856
1.000000 3 0.0099
1.000000 4 0.0015
- 1.000000 5 -2.8856
+ 1.000000 5 2.8856
1.000000 6 -0.0000
1.000000 7 -0.0000
1.000000 8 -0.0143
1.000000 9 -0.0000
1.000000 10 -0.0000
1.000000 11 -0.0022
- 1.000000 12 0.0143
- 1.000000 13 0.0022
- 1.000000 14 4.1634
+ 1.000000 12 -0.0143
+ 1.000000 13 -0.0022
+ 1.000000 14 -4.1634
2.000000 0 -0.0191
2.000000 1 -0.0059
- 2.000000 2 3.0068
+ 2.000000 2 -3.0068
2.000000 3 0.0191
2.000000 4 0.0059
- 2.000000 5 -3.0068
+ 2.000000 5 3.0068
2.000000 6 -0.0002
2.000000 7 -0.0001
2.000000 8 -0.0287
2.000000 9 -0.0001
2.000000 10 -0.0000
2.000000 11 -0.0089
- 2.000000 12 0.0287
- 2.000000 13 0.0089
- 2.000000 14 4.5204
+ 2.000000 12 -0.0287
+ 2.000000 13 -0.0089
+ 2.000000 14 -4.5204
3.000000 0 -0.0270
3.000000 1 -0.0130
- 3.000000 2 3.0678
+ 3.000000 2 -3.0678
3.000000 3 0.0270
3.000000 4 0.0130
- 3.000000 5 -3.0678
+ 3.000000 5 3.0678
3.000000 6 -0.0004
3.000000 7 -0.0002
3.000000 8 -0.0414
3.000000 9 -0.0002
3.000000 10 -0.0001
3.000000 11 -0.0200
- 3.000000 12 0.0414
- 3.000000 13 0.0200
- 3.000000 14 4.7057
+ 3.000000 12 -0.0414
+ 3.000000 13 -0.0200
+ 3.000000 14 -4.7057
4.000000 0 -0.0330
4.000000 1 -0.0226
- 4.000000 2 3.0553
+ 4.000000 2 -3.0553
4.000000 3 0.0330
4.000000 4 0.0226
- 4.000000 5 -3.0553
+ 4.000000 5 3.0553
4.000000 6 -0.0005
4.000000 7 -0.0004
4.000000 8 -0.0504
4.000000 9 -0.0004
4.000000 10 -0.0003
4.000000 11 -0.0345
- 4.000000 12 0.0504
- 4.000000 13 0.0345
- 4.000000 14 4.6674
+ 4.000000 12 -0.0504
+ 4.000000 13 -0.0345
+ 4.000000 14 -4.6674
5.000000 0 -0.0366
5.000000 1 -0.0341
- 5.000000 2 2.9720
+ 5.000000 2 -2.9720
5.000000 3 0.0366
5.000000 4 0.0341
- 5.000000 5 -2.9720
+ 5.000000 5 2.9720
5.000000 6 -0.0007
5.000000 7 -0.0006
5.000000 8 -0.0544
5.000000 9 -0.0006
5.000000 10 -0.0006
5.000000 11 -0.0506
- 5.000000 12 0.0544
- 5.000000 13 0.0506
- 5.000000 14 4.4165
+ 5.000000 12 -0.0544
+ 5.000000 13 -0.0506
+ 5.000000 14 -4.4165
6.000000 0 -0.0373
6.000000 1 -0.0470
- 6.000000 2 2.8361
+ 6.000000 2 -2.8361
6.000000 3 0.0373
6.000000 4 0.0470
- 6.000000 5 -2.8361
+ 6.000000 5 2.8361
6.000000 6 -0.0007
6.000000 7 -0.0009
6.000000 8 -0.0529
6.000000 9 -0.0009
6.000000 10 -0.0011
6.000000 11 -0.0666
- 6.000000 12 0.0529
- 6.000000 13 0.0666
- 6.000000 14 4.0218
+ 6.000000 12 -0.0529
+ 6.000000 13 -0.0666
+ 6.000000 14 -4.0218
7.000000 0 -0.0348
7.000000 1 -0.0607
- 7.000000 2 2.6773
+ 7.000000 2 -2.6773
7.000000 3 0.0348
7.000000 4 0.0607
- 7.000000 5 -2.6773
+ 7.000000 5 2.6773
7.000000 6 -0.0006
7.000000 7 -0.0011
7.000000 8 -0.0466
7.000000 9 -0.0011
7.000000 10 -0.0018
7.000000 11 -0.0813
- 7.000000 12 0.0466
- 7.000000 13 0.0813
- 7.000000 14 3.5839
+ 7.000000 12 -0.0466
+ 7.000000 13 -0.0813
+ 7.000000 14 -3.5839
8.000000 0 -0.0290
8.000000 1 -0.0746
- 8.000000 2 2.5300
+ 8.000000 2 -2.5300
8.000000 3 0.0290
8.000000 4 0.0746
- 8.000000 5 -2.5300
+ 8.000000 5 2.5300
8.000000 6 -0.0004
8.000000 7 -0.0011
8.000000 8 -0.0367
8.000000 9 -0.0011
8.000000 10 -0.0028
8.000000 11 -0.0943
- 8.000000 12 0.0367
- 8.000000 13 0.0943
- 8.000000 14 3.2006
+ 8.000000 12 -0.0367
+ 8.000000 13 -0.0943
+ 8.000000 14 -3.2006
9.000000 0 -0.0197
9.000000 1 -0.0878
- 9.000000 2 2.4265
+ 9.000000 2 -2.4265
9.000000 3 0.0197
9.000000 4 0.0878
- 9.000000 5 -2.4265
+ 9.000000 5 2.4265
9.000000 6 -0.0002
9.000000 7 -0.0009
9.000000 8 -0.0239
9.000000 9 -0.0009
9.000000 10 -0.0039
9.000000 11 -0.1065
- 9.000000 12 0.0239
- 9.000000 13 0.1065
- 9.000000 14 2.9440
+ 9.000000 12 -0.0239
+ 9.000000 13 -0.1065
+ 9.000000 14 -2.9440
10.000000 0 -0.0071
10.000000 1 -0.0997
- 10.000000 2 2.3893
+ 10.000000 2 -2.3893
10.000000 3 0.0071
10.000000 4 0.0997
- 10.000000 5 -2.3893
+ 10.000000 5 2.3893
10.000000 6 -0.0000
10.000000 7 -0.0004
10.000000 8 -0.0085
10.000000 9 -0.0004
10.000000 10 -0.0050
10.000000 11 -0.1192
- 10.000000 12 0.0085
- 10.000000 13 0.1192
- 10.000000 14 2.8544
+ 10.000000 12 -0.0085
+ 10.000000 13 -0.1192
+ 10.000000 14 -2.8544
11.000000 0 0.0087
11.000000 1 -0.1097
- 11.000000 2 2.4265
+ 11.000000 2 -2.4265
11.000000 3 -0.0087
11.000000 4 0.1097
- 11.000000 5 -2.4265
+ 11.000000 5 2.4265
11.000000 6 -0.0000
11.000000 7 0.0005
11.000000 8 0.0106
11.000000 9 0.0005
11.000000 10 -0.0060
11.000000 11 -0.1330
- 11.000000 12 -0.0106
- 11.000000 13 0.1330
- 11.000000 14 2.9440
+ 11.000000 12 0.0106
+ 11.000000 13 -0.1330
+ 11.000000 14 -2.9440
12.000000 0 0.0273
12.000000 1 -0.1169
- 12.000000 2 2.5300
+ 12.000000 2 -2.5300
12.000000 3 -0.0273
12.000000 4 0.1169
- 12.000000 5 -2.5300
+ 12.000000 5 2.5300
12.000000 6 -0.0004
12.000000 7 0.0016
12.000000 8 0.0345
12.000000 9 0.0016
12.000000 10 -0.0068
12.000000 11 -0.1478
- 12.000000 12 -0.0345
- 12.000000 13 0.1478
- 12.000000 14 3.2006
+ 12.000000 12 0.0345
+ 12.000000 13 -0.1478
+ 12.000000 14 -3.2006
13.000000 0 0.0481
13.000000 1 -0.1208
- 13.000000 2 2.6773
+ 13.000000 2 -2.6773
13.000000 3 -0.0481
13.000000 4 0.1208
- 13.000000 5 -2.6773
+ 13.000000 5 2.6773
13.000000 6 -0.0012
13.000000 7 0.0029
13.000000 8 0.0644
13.000000 9 0.0029
13.000000 10 -0.0073
13.000000 11 -0.1617
- 13.000000 12 -0.0644
- 13.000000 13 0.1617
- 13.000000 14 3.5839
+ 13.000000 12 0.0644
+ 13.000000 13 -0.1617
+ 13.000000 14 -3.5839
14.000000 0 0.0707
14.000000 1 -0.1208
- 14.000000 2 2.8361
+ 14.000000 2 -2.8361
14.000000 3 -0.0707
14.000000 4 0.1208
- 14.000000 5 -2.8361
+ 14.000000 5 2.8361
14.000000 6 -0.0025
14.000000 7 0.0043
14.000000 8 0.1002
14.000000 9 0.0043
14.000000 10 -0.0073
14.000000 11 -0.1714
- 14.000000 12 -0.1002
- 14.000000 13 0.1714
- 14.000000 14 4.0218
+ 14.000000 12 0.1002
+ 14.000000 13 -0.1714
+ 14.000000 14 -4.0218
15.000000 0 0.0942
15.000000 1 -0.1167
- 15.000000 2 2.9720
+ 15.000000 2 -2.9720
15.000000 3 -0.0942
15.000000 4 0.1167
- 15.000000 5 -2.9720
+ 15.000000 5 2.9720
15.000000 6 -0.0044
15.000000 7 0.0055
15.000000 8 0.1400
15.000000 9 0.0055
15.000000 10 -0.0068
15.000000 11 -0.1734
- 15.000000 12 -0.1400
- 15.000000 13 0.1734
- 15.000000 14 4.4165
+ 15.000000 12 0.1400
+ 15.000000 13 -0.1734
+ 15.000000 14 -4.4165
16.000000 0 0.1180
16.000000 1 -0.1081
- 16.000000 2 3.0553
+ 16.000000 2 -3.0553
16.000000 3 -0.1180
16.000000 4 0.1081
- 16.000000 5 -3.0553
+ 16.000000 5 3.0553
16.000000 6 -0.0070
16.000000 7 0.0064
16.000000 8 0.1802
16.000000 9 0.0064
16.000000 10 -0.0058
16.000000 11 -0.1651
- 16.000000 12 -0.1802
- 16.000000 13 0.1651
- 16.000000 14 4.6674
+ 16.000000 12 0.1802
+ 16.000000 13 -0.1651
+ 16.000000 14 -4.6674
17.000000 0 0.1411
17.000000 1 -0.0948
- 17.000000 2 3.0678
+ 17.000000 2 -3.0678
17.000000 3 -0.1411
17.000000 4 0.0948
- 17.000000 5 -3.0678
+ 17.000000 5 3.0678
17.000000 6 -0.0100
17.000000 7 0.0067
17.000000 8 0.2164
17.000000 9 0.0067
17.000000 10 -0.0045
17.000000 11 -0.1454
- 17.000000 12 -0.2164
- 17.000000 13 0.1454
- 17.000000 14 4.7057
+ 17.000000 12 0.2164
+ 17.000000 13 -0.1454
+ 17.000000 14 -4.7057
18.000000 0 0.1627
18.000000 1 -0.0769
- 18.000000 2 3.0068
+ 18.000000 2 -3.0068
18.000000 3 -0.1627
18.000000 4 0.0769
- 18.000000 5 -3.0068
+ 18.000000 5 3.0068
18.000000 6 -0.0132
18.000000 7 0.0063
18.000000 8 0.2447
18.000000 9 0.0063
18.000000 10 -0.0030
18.000000 11 -0.1157
- 18.000000 12 -0.2447
- 18.000000 13 0.1157
- 18.000000 14 4.5204
+ 18.000000 12 0.2447
+ 18.000000 13 -0.1157
+ 18.000000 14 -4.5204
19.000000 0 0.1820
19.000000 1 -0.0546
- 19.000000 2 2.8856
+ 19.000000 2 -2.8856
19.000000 3 -0.1820
19.000000 4 0.0546
- 19.000000 5 -2.8856
+ 19.000000 5 2.8856
19.000000 6 -0.0166
19.000000 7 0.0050
19.000000 8 0.2626
19.000000 9 0.0050
19.000000 10 -0.0015
19.000000 11 -0.0788
- 19.000000 12 -0.2626
- 19.000000 13 0.0788
- 19.000000 14 4.1634
+ 19.000000 12 0.2626
+ 19.000000 13 -0.0788
+ 19.000000 14 -4.1634
20.000000 0 0.1980
20.000000 1 -0.0282
- 20.000000 2 2.7307
+ 20.000000 2 -2.7307
20.000000 3 -0.1980
20.000000 4 0.0282
- 20.000000 5 -2.7307
+ 20.000000 5 2.7307
20.000000 6 -0.0196
20.000000 7 0.0028
20.000000 8 0.2703
20.000000 9 0.0028
20.000000 10 -0.0004
20.000000 11 -0.0385
- 20.000000 12 -0.2703
- 20.000000 13 0.0385
- 20.000000 14 3.7283
+ 20.000000 12 0.2703
+ 20.000000 13 -0.0385
+ 20.000000 14 -3.7283
21.000000 0 0.2100
21.000000 1 0.0018
- 21.000000 2 2.5757
+ 21.000000 2 -2.5757
21.000000 3 -0.2100
21.000000 4 -0.0018
- 21.000000 5 -2.5757
+ 21.000000 5 2.5757
21.000000 6 -0.0220
21.000000 7 -0.0002
21.000000 8 0.2704
21.000000 9 -0.0002
21.000000 10 -0.0000
21.000000 11 0.0023
- 21.000000 12 -0.2704
- 21.000000 13 -0.0023
- 21.000000 14 3.3171
+ 21.000000 12 0.2704
+ 21.000000 13 0.0023
+ 21.000000 14 -3.3171
22.000000 0 0.2172
22.000000 1 0.0347
- 22.000000 2 2.4545
+ 22.000000 2 -2.4545
22.000000 3 -0.2172
22.000000 4 -0.0347
- 22.000000 5 -2.4545
+ 22.000000 5 2.4545
22.000000 6 -0.0236
22.000000 7 -0.0038
22.000000 8 0.2666
22.000000 9 -0.0038
22.000000 10 -0.0006
22.000000 11 0.0426
- 22.000000 12 -0.2666
- 22.000000 13 -0.0426
- 22.000000 14 3.0123
+ 22.000000 12 0.2666
+ 22.000000 13 0.0426
+ 22.000000 14 -3.0123
23.000000 0 0.2191
23.000000 1 0.0698
- 23.000000 2 2.3935
+ 23.000000 2 -2.3935
23.000000 3 -0.2191
23.000000 4 -0.0698
- 23.000000 5 -2.3935
+ 23.000000 5 2.3935
23.000000 6 -0.0240
23.000000 7 -0.0076
23.000000 8 0.2623
23.000000 9 -0.0076
23.000000 10 -0.0024
23.000000 11 0.0836
- 23.000000 12 -0.2623
- 23.000000 13 -0.0836
- 23.000000 14 2.8645
+ 23.000000 12 0.2623
+ 23.000000 13 0.0836
+ 23.000000 14 -2.8645
24.000000 0 0.2152
24.000000 1 0.1062
- 24.000000 2 2.4060
+ 24.000000 2 -2.4060
24.000000 3 -0.2152
24.000000 4 -0.1062
- 24.000000 5 -2.4060
+ 24.000000 5 2.4060
24.000000 6 -0.0232
24.000000 7 -0.0114
24.000000 8 0.2589
24.000000 9 -0.0114
24.000000 10 -0.0056
24.000000 11 0.1278
- 24.000000 12 -0.2589
- 24.000000 13 -0.1278
- 24.000000 14 2.8945
+ 24.000000 12 0.2589
+ 24.000000 13 0.1278
+ 24.000000 14 -2.8945
25.000000 0 0.2051
25.000000 1 0.1429
- 25.000000 2 2.4893
+ 25.000000 2 -2.4893
25.000000 3 -0.2051
25.000000 4 -0.1429
- 25.000000 5 -2.4893
+ 25.000000 5 2.4893
25.000000 6 -0.0210
25.000000 7 -0.0147
25.000000 8 0.2553
25.000000 9 -0.0147
25.000000 10 -0.0102
25.000000 11 0.1778
- 25.000000 12 -0.2553
- 25.000000 13 -0.1778
- 25.000000 14 3.0983
+ 25.000000 12 0.2553
+ 25.000000 13 0.1778
+ 25.000000 14 -3.0983
26.000000 0 0.1887
26.000000 1 0.1788
- 26.000000 2 2.6252
+ 26.000000 2 -2.6252
26.000000 3 -0.1887
26.000000 4 -0.1788
- 26.000000 5 -2.6252
+ 26.000000 5 2.6252
26.000000 6 -0.0178
26.000000 7 -0.0169
26.000000 8 0.2477
26.000000 9 -0.0169
26.000000 10 -0.0160
26.000000 11 0.2347
- 26.000000 12 -0.2477
- 26.000000 13 -0.2347
- 26.000000 14 3.4458
+ 26.000000 12 0.2477
+ 26.000000 13 0.2347
+ 26.000000 14 -3.4458
27.000000 0 0.1661
27.000000 1 0.2129
- 27.000000 2 2.7841
+ 27.000000 2 -2.7841
27.000000 3 -0.1661
27.000000 4 -0.2129
- 27.000000 5 -2.7841
+ 27.000000 5 2.7841
27.000000 6 -0.0138
27.000000 7 -0.0177
27.000000 8 0.2311
27.000000 9 -0.0177
27.000000 10 -0.0227
27.000000 11 0.2964
- 27.000000 12 -0.2311
- 27.000000 13 -0.2964
- 27.000000 14 3.8755
+ 27.000000 12 0.2311
+ 27.000000 13 0.2964
+ 27.000000 14 -3.8755
28.000000 0 0.1373
28.000000 1 0.2440
- 28.000000 2 2.9313
+ 28.000000 2 -2.9313
28.000000 3 -0.1373
28.000000 4 -0.2440
- 28.000000 5 -2.9313
+ 28.000000 5 2.9313
28.000000 6 -0.0094
28.000000 7 -0.0168
28.000000 8 0.2012
28.000000 9 -0.0168
28.000000 10 -0.0298
28.000000 11 0.3577
- 28.000000 12 -0.2012
- 28.000000 13 -0.3577
- 28.000000 14 4.2963
+ 28.000000 12 0.2012
+ 28.000000 13 0.3577
+ 28.000000 14 -4.2963
29.000000 0 0.1028
29.000000 1 0.2712
- 29.000000 2 3.0348
+ 29.000000 2 -3.0348
29.000000 3 -0.1028
29.000000 4 -0.2712
- 29.000000 5 -3.0348
+ 29.000000 5 3.0348
29.000000 6 -0.0053
29.000000 7 -0.0139
29.000000 8 0.1560
29.000000 9 -0.0139
29.000000 10 -0.0368
29.000000 11 0.4115
- 29.000000 12 -0.1560
- 29.000000 13 -0.4115
- 29.000000 14 4.6050
+ 29.000000 12 0.1560
+ 29.000000 13 0.4115
+ 29.000000 14 -4.6050
30.000000 0 0.0632
30.000000 1 0.2933
- 30.000000 2 3.0720
+ 30.000000 2 -3.0720
30.000000 3 -0.0632
30.000000 4 -0.2933
- 30.000000 5 -3.0720
+ 30.000000 5 3.0720
30.000000 6 -0.0020
30.000000 7 -0.0093
30.000000 8 0.0971
30.000000 9 -0.0093
30.000000 10 -0.0430
30.000000 11 0.4504
- 30.000000 12 -0.0971
- 30.000000 13 -0.4504
- 30.000000 14 4.7186
+ 30.000000 12 0.0971
+ 30.000000 13 0.4504
+ 30.000000 14 -4.7186
31.000000 0 0.0193
31.000000 1 0.3094
- 31.000000 2 3.0348
+ 31.000000 2 -3.0348
31.000000 3 -0.0193
31.000000 4 -0.3094
- 31.000000 5 -3.0348
+ 31.000000 5 3.0348
31.000000 6 -0.0002
31.000000 7 -0.0030
31.000000 8 0.0293
31.000000 9 -0.0030
31.000000 10 -0.0479
31.000000 11 0.4695
- 31.000000 12 -0.0293
- 31.000000 13 -0.4695
- 31.000000 14 4.6050
+ 31.000000 12 0.0293
+ 31.000000 13 0.4695
+ 31.000000 14 -4.6050
32.000000 0 -0.0280
32.000000 1 0.3188
- 32.000000 2 2.9313
+ 32.000000 2 -2.9313
32.000000 3 0.0280
32.000000 4 -0.3188
- 32.000000 5 -2.9313
+ 32.000000 5 2.9313
32.000000 6 -0.0004
32.000000 7 0.0045
32.000000 8 -0.0410
32.000000 9 0.0045
32.000000 10 -0.0508
32.000000 11 0.4672
- 32.000000 12 0.0410
- 32.000000 13 -0.4672
- 32.000000 14 4.2963
+ 32.000000 12 -0.0410
+ 32.000000 13 0.4672
+ 32.000000 14 -4.2963
33.000000 0 -0.0777
33.000000 1 0.3207
- 33.000000 2 2.7841
+ 33.000000 2 -2.7841
33.000000 3 0.0777
33.000000 4 -0.3207
- 33.000000 5 -2.7841
+ 33.000000 5 2.7841
33.000000 6 -0.0030
33.000000 7 0.0125
33.000000 8 -0.1081
33.000000 9 0.0125
33.000000 10 -0.0514
33.000000 11 0.4465
- 33.000000 12 0.1081
- 33.000000 13 -0.4465
- 33.000000 14 3.8755
+ 33.000000 12 -0.1081
+ 33.000000 13 0.4465
+ 33.000000 14 -3.8755
34.000000 0 -0.1285
34.000000 1 0.3148
- 34.000000 2 2.6252
+ 34.000000 2 -2.6252
34.000000 3 0.1285
34.000000 4 -0.3148
- 34.000000 5 -2.6252
+ 34.000000 5 2.6252
34.000000 6 -0.0083
34.000000 7 0.0202
34.000000 8 -0.1687
34.000000 9 0.0202
34.000000 10 -0.0495
34.000000 11 0.4132
- 34.000000 12 0.1687
- 34.000000 13 -0.4132
- 34.000000 14 3.4458
+ 34.000000 12 -0.1687
+ 34.000000 13 0.4132
+ 34.000000 14 -3.4458
35.000000 0 -0.1792
35.000000 1 0.3006
- 35.000000 2 2.4893
+ 35.000000 2 -2.4893
35.000000 3 0.1792
35.000000 4 -0.3006
- 35.000000 5 -2.4893
+ 35.000000 5 2.4893
35.000000 6 -0.0161
35.000000 7 0.0269
35.000000 8 -0.2231
35.000000 9 0.0269
35.000000 10 -0.0452
35.000000 11 0.3742
- 35.000000 12 0.2231
- 35.000000 13 -0.3742
- 35.000000 14 3.0983
+ 35.000000 12 -0.2231
+ 35.000000 13 0.3742
+ 35.000000 14 -3.0983
36.000000 0 -0.2285
36.000000 1 0.2782
- 36.000000 2 2.4060
+ 36.000000 2 -2.4060
36.000000 3 0.2285
36.000000 4 -0.2782
- 36.000000 5 -2.4060
+ 36.000000 5 2.4060
36.000000 6 -0.0261
36.000000 7 0.0318
36.000000 8 -0.2749
36.000000 9 0.0318
36.000000 10 -0.0387
36.000000 11 0.3347
- 36.000000 12 0.2749
- 36.000000 13 -0.3347
- 36.000000 14 2.8945
+ 36.000000 12 -0.2749
+ 36.000000 13 0.3347
+ 36.000000 14 -2.8945
37.000000 0 -0.2749
37.000000 1 0.2476
- 37.000000 2 2.3935
+ 37.000000 2 -2.3935
37.000000 3 0.2749
37.000000 4 -0.2476
- 37.000000 5 -2.3935
+ 37.000000 5 2.3935
37.000000 6 -0.0378
37.000000 7 0.0340
37.000000 8 -0.3290
37.000000 9 0.0340
37.000000 10 -0.0307
37.000000 11 0.2963
- 37.000000 12 0.3290
- 37.000000 13 -0.2963
- 37.000000 14 2.8645
+ 37.000000 12 -0.3290
+ 37.000000 13 0.2963
+ 37.000000 14 -2.8645
38.000000 0 -0.3172
38.000000 1 0.2093
- 38.000000 2 2.4545
+ 38.000000 2 -2.4545
38.000000 3 0.3172
38.000000 4 -0.2093
- 38.000000 5 -2.4545
+ 38.000000 5 2.4545
38.000000 6 -0.0503
38.000000 7 0.0332
38.000000 8 -0.3893
38.000000 9 0.0332
38.000000 10 -0.0219
38.000000 11 0.2568
- 38.000000 12 0.3893
- 38.000000 13 -0.2568
- 38.000000 14 3.0123
+ 38.000000 12 -0.3893
+ 38.000000 13 0.2568
+ 38.000000 14 -3.0123
39.000000 0 -0.3540
39.000000 1 0.1637
- 39.000000 2 2.5757
+ 39.000000 2 -2.5757
39.000000 3 0.3540
39.000000 4 -0.1637
- 39.000000 5 -2.5757
+ 39.000000 5 2.5757
39.000000 6 -0.0626
39.000000 7 0.0290
39.000000 8 -0.4559
39.000000 9 0.0290
39.000000 10 -0.0134
39.000000 11 0.2108
- 39.000000 12 0.4559
- 39.000000 13 -0.2108
- 39.000000 14 3.3171
+ 39.000000 12 -0.4559
+ 39.000000 13 0.2108
+ 39.000000 14 -3.3171
40.000000 0 -0.3841
40.000000 1 0.1118
- 40.000000 2 2.7307
+ 40.000000 2 -2.7307
40.000000 3 0.3841
40.000000 4 -0.1118
- 40.000000 5 -2.7307
+ 40.000000 5 2.7307
40.000000 6 -0.0738
40.000000 7 0.0215
40.000000 8 -0.5244
40.000000 9 0.0215
40.000000 10 -0.0062
40.000000 11 0.1526
- 40.000000 12 0.5244
- 40.000000 13 -0.1526
- 40.000000 14 3.7283
+ 40.000000 12 -0.5244
+ 40.000000 13 0.1526
+ 40.000000 14 -3.7283
41.000000 0 -0.4064
41.000000 1 0.0544
- 41.000000 2 2.8856
+ 41.000000 2 -2.8856
41.000000 3 0.4064
41.000000 4 -0.0544
- 41.000000 5 -2.8856
+ 41.000000 5 2.8856
41.000000 6 -0.0826
41.000000 7 0.0111
41.000000 8 -0.5863
41.000000 9 0.0111
41.000000 10 -0.0015
41.000000 11 0.0786
- 41.000000 12 0.5863
- 41.000000 13 -0.0786
- 41.000000 14 4.1634
+ 41.000000 12 -0.5863
+ 41.000000 13 0.0786
+ 41.000000 14 -4.1634
42.000000 0 -0.4199
42.000000 1 -0.0071
- 42.000000 2 3.0068
+ 42.000000 2 -3.0068
42.000000 3 0.4199
42.000000 4 0.0071
- 42.000000 5 -3.0068
+ 42.000000 5 3.0068
42.000000 6 -0.0882
42.000000 7 -0.0015
42.000000 8 -0.6313
42.000000 9 -0.0015
42.000000 10 -0.0000
42.000000 11 -0.0106
- 42.000000 12 0.6313
- 42.000000 13 0.0106
- 42.000000 14 4.5204
+ 42.000000 12 -0.6313
+ 42.000000 13 -0.0106
+ 42.000000 14 -4.5204
43.000000 0 -0.4240
43.000000 1 -0.0714
- 43.000000 2 3.0678
+ 43.000000 2 -3.0678
43.000000 3 0.4240
43.000000 4 0.0714
- 43.000000 5 -3.0678
+ 43.000000 5 3.0678
43.000000 6 -0.0899
43.000000 7 -0.0151
43.000000 8 -0.6504
43.000000 9 -0.0151
43.000000 10 -0.0025
43.000000 11 -0.1095
- 43.000000 12 0.6504
- 43.000000 13 0.1095
- 43.000000 14 4.7057
+ 43.000000 12 -0.6504
+ 43.000000 13 -0.1095
+ 43.000000 14 -4.7057
44.000000 0 -0.4181
44.000000 1 -0.1371
- 44.000000 2 3.0553
+ 44.000000 2 -3.0553
44.000000 3 0.4181
44.000000 4 0.1371
- 44.000000 5 -3.0553
+ 44.000000 5 3.0553
44.000000 6 -0.0874
44.000000 7 -0.0287
44.000000 8 -0.6387
44.000000 9 -0.0287
44.000000 10 -0.0094
44.000000 11 -0.2094
- 44.000000 12 0.6387
- 44.000000 13 0.2094
- 44.000000 14 4.6674
+ 44.000000 12 -0.6387
+ 44.000000 13 -0.2094
+ 44.000000 14 -4.6674
45.000000 0 -0.4019
45.000000 1 -0.2025
- 45.000000 2 2.9720
+ 45.000000 2 -2.9720
45.000000 3 0.4019
45.000000 4 0.2025
- 45.000000 5 -2.9720
+ 45.000000 5 2.9720
45.000000 6 -0.0807
45.000000 7 -0.0407
45.000000 8 -0.5972
45.000000 9 -0.0407
45.000000 10 -0.0205
45.000000 11 -0.3009
- 45.000000 12 0.5972
- 45.000000 13 0.3009
- 45.000000 14 4.4165
+ 45.000000 12 -0.5972
+ 45.000000 13 -0.3009
+ 45.000000 14 -4.4165
46.000000 0 -0.3752
46.000000 1 -0.2661
- 46.000000 2 2.8361
+ 46.000000 2 -2.8361
46.000000 3 0.3752
46.000000 4 0.2661
- 46.000000 5 -2.8361
+ 46.000000 5 2.8361
46.000000 6 -0.0704
46.000000 7 -0.0499
46.000000 8 -0.5321
46.000000 9 -0.0499
46.000000 10 -0.0354
46.000000 11 -0.3773
- 46.000000 12 0.5321
- 46.000000 13 0.3773
- 46.000000 14 4.0218
+ 46.000000 12 -0.5321
+ 46.000000 13 -0.3773
+ 46.000000 14 -4.0218
47.000000 0 -0.3385
47.000000 1 -0.3261
- 47.000000 2 2.6773
+ 47.000000 2 -2.6773
47.000000 3 0.3385
47.000000 4 0.3261
- 47.000000 5 -2.6773
+ 47.000000 5 2.6773
47.000000 6 -0.0573
47.000000 7 -0.0552
47.000000 8 -0.4531
47.000000 9 -0.0552
47.000000 10 -0.0532
47.000000 11 -0.4365
- 47.000000 12 0.4531
- 47.000000 13 0.4365
- 47.000000 14 3.5839
+ 47.000000 12 -0.4531
+ 47.000000 13 -0.4365
+ 47.000000 14 -3.5839
48.000000 0 -0.2920
48.000000 1 -0.3810
- 48.000000 2 2.5300
+ 48.000000 2 -2.5300
48.000000 3 0.2920
48.000000 4 0.3810
- 48.000000 5 -2.5300
+ 48.000000 5 2.5300
48.000000 6 -0.0426
48.000000 7 -0.0556
48.000000 8 -0.3694
48.000000 9 -0.0556
48.000000 10 -0.0726
48.000000 11 -0.4819
- 48.000000 12 0.3694
- 48.000000 13 0.4819
- 48.000000 14 3.2006
+ 48.000000 12 -0.3694
+ 48.000000 13 -0.4819
+ 48.000000 14 -3.2006
49.000000 0 -0.2366
49.000000 1 -0.4291
- 49.000000 2 2.4265
+ 49.000000 2 -2.4265
49.000000 3 0.2366
49.000000 4 0.4291
- 49.000000 5 -2.4265
+ 49.000000 5 2.4265
49.000000 6 -0.0280
49.000000 7 -0.0508
49.000000 8 -0.2871
49.000000 9 -0.0508
49.000000 10 -0.0921
49.000000 11 -0.5206
- 49.000000 12 0.2871
- 49.000000 13 0.5206
- 49.000000 14 2.9440
+ 49.000000 12 -0.2871
+ 49.000000 13 -0.5206
+ 49.000000 14 -2.9440
50.000000 0 -0.1733
50.000000 1 -0.4690
- 50.000000 2 2.3893
+ 50.000000 2 -2.3893
50.000000 3 0.1733
50.000000 4 0.4690
- 50.000000 5 -2.3893
+ 50.000000 5 2.3893
50.000000 6 -0.0150
50.000000 7 -0.0406
50.000000 8 -0.2071
50.000000 9 -0.0406
50.000000 10 -0.1100
50.000000 11 -0.5603
- 50.000000 12 0.2071
- 50.000000 13 0.5603
- 50.000000 14 2.8544
+ 50.000000 12 -0.2071
+ 50.000000 13 -0.5603
+ 50.000000 14 -2.8544
51.000000 0 -0.1033
51.000000 1 -0.4994
- 51.000000 2 2.4265
+ 51.000000 2 -2.4265
51.000000 3 0.1033
51.000000 4 0.4994
- 51.000000 5 -2.4265
+ 51.000000 5 2.4265
51.000000 6 -0.0053
51.000000 7 -0.0258
51.000000 8 -0.1253
51.000000 9 -0.0258
51.000000 10 -0.1247
51.000000 11 -0.6059
- 51.000000 12 0.1253
- 51.000000 13 0.6059
- 51.000000 14 2.9440
+ 51.000000 12 -0.1253
+ 51.000000 13 -0.6059
+ 51.000000 14 -2.9440
52.000000 0 -0.0281
52.000000 1 -0.5192
- 52.000000 2 2.5300
+ 52.000000 2 -2.5300
52.000000 3 0.0281
52.000000 4 0.5192
- 52.000000 5 -2.5300
+ 52.000000 5 2.5300
52.000000 6 -0.0004
52.000000 7 -0.0073
52.000000 8 -0.0355
52.000000 9 -0.0073
52.000000 10 -0.1348
52.000000 11 -0.6569
- 52.000000 12 0.0355
- 52.000000 13 0.6569
- 52.000000 14 3.2006
+ 52.000000 12 -0.0355
+ 52.000000 13 -0.6569
+ 52.000000 14 -3.2006
53.000000 0 0.0508
53.000000 1 -0.5276
- 53.000000 2 2.6773
+ 53.000000 2 -2.6773
53.000000 3 -0.0508
53.000000 4 0.5276
- 53.000000 5 -2.6773
+ 53.000000 5 2.6773
53.000000 6 -0.0013
53.000000 7 0.0134
53.000000 8 0.0680
53.000000 9 0.0134
53.000000 10 -0.1392
53.000000 11 -0.7062
- 53.000000 12 -0.0680
- 53.000000 13 0.7062
- 53.000000 14 3.5839
+ 53.000000 12 0.0680
+ 53.000000 13 -0.7062
+ 53.000000 14 -3.5839
54.000000 0 0.1315
54.000000 1 -0.5237
- 54.000000 2 2.8361
+ 54.000000 2 -2.8361
54.000000 3 -0.1315
54.000000 4 0.5237
- 54.000000 5 -2.8361
+ 54.000000 5 2.8361
54.000000 6 -0.0086
54.000000 7 0.0344
54.000000 8 0.1865
54.000000 9 0.0344
54.000000 10 -0.1372
54.000000 11 -0.7427
- 54.000000 12 -0.1865
- 54.000000 13 0.7427
- 54.000000 14 4.0218
+ 54.000000 12 0.1865
+ 54.000000 13 -0.7427
+ 54.000000 14 -4.0218
55.000000 0 0.2122
55.000000 1 -0.5074
- 55.000000 2 2.9720
+ 55.000000 2 -2.9720
55.000000 3 -0.2122
55.000000 4 0.5074
- 55.000000 5 -2.9720
+ 55.000000 5 2.9720
55.000000 6 -0.0225
55.000000 7 0.0538
55.000000 8 0.3153
55.000000 9 0.0538
55.000000 10 -0.1287
55.000000 11 -0.7540
- 55.000000 12 -0.3153
- 55.000000 13 0.7540
- 55.000000 14 4.4165
+ 55.000000 12 0.3153
+ 55.000000 13 -0.7540
+ 55.000000 14 -4.4165
56.000000 0 0.2908
56.000000 1 -0.4786
- 56.000000 2 3.0553
+ 56.000000 2 -3.0553
56.000000 3 -0.2908
56.000000 4 0.4786
- 56.000000 5 -3.0553
+ 56.000000 5 3.0553
56.000000 6 -0.0423
56.000000 7 0.0696
56.000000 8 0.4442
56.000000 9 0.0696
56.000000 10 -0.1145
56.000000 11 -0.7311
- 56.000000 12 -0.4442
- 56.000000 13 0.7311
- 56.000000 14 4.6674
+ 56.000000 12 0.4442
+ 56.000000 13 -0.7311
+ 56.000000 14 -4.6674
57.000000 0 0.3655
57.000000 1 -0.4374
- 57.000000 2 3.0678
+ 57.000000 2 -3.0678
57.000000 3 -0.3655
57.000000 4 0.4374
- 57.000000 5 -3.0678
+ 57.000000 5 3.0678
57.000000 6 -0.0668
57.000000 7 0.0799
57.000000 8 0.5606
57.000000 9 0.0799
57.000000 10 -0.0957
57.000000 11 -0.6710
- 57.000000 12 -0.5606
- 57.000000 13 0.6710
- 57.000000 14 4.7057
+ 57.000000 12 0.5606
+ 57.000000 13 -0.6710
+ 57.000000 14 -4.7057
58.000000 0 0.4342
58.000000 1 -0.3845
- 58.000000 2 3.0068
+ 58.000000 2 -3.0068
58.000000 3 -0.4342
58.000000 4 0.3845
- 58.000000 5 -3.0068
+ 58.000000 5 3.0068
58.000000 6 -0.0943
58.000000 7 0.0835
58.000000 8 0.6528
58.000000 9 0.0835
58.000000 10 -0.0739
58.000000 11 -0.5781
- 58.000000 12 -0.6528
- 58.000000 13 0.5781
- 58.000000 14 4.5204
+ 58.000000 12 0.6528
+ 58.000000 13 -0.5781
+ 58.000000 14 -4.5204
59.000000 0 0.4952
59.000000 1 -0.3208
- 59.000000 2 2.8856
+ 59.000000 2 -2.8856
59.000000 3 -0.4952
59.000000 4 0.3208
- 59.000000 5 -2.8856
+ 59.000000 5 2.8856
59.000000 6 -0.1226
59.000000 7 0.0794
59.000000 8 0.7145
59.000000 9 0.0794
59.000000 10 -0.0514
59.000000 11 -0.4628
- 59.000000 12 -0.7145
- 59.000000 13 0.4628
- 59.000000 14 4.1634
+ 59.000000 12 0.7145
+ 59.000000 13 -0.4628
+ 59.000000 14 -4.1634
60.000000 0 0.5467
60.000000 1 -0.2473
- 60.000000 2 2.7307
+ 60.000000 2 -2.7307
60.000000 3 -0.5467
60.000000 4 0.2473
- 60.000000 5 -2.7307
+ 60.000000 5 2.7307
60.000000 6 -0.1494
60.000000 7 0.0676
60.000000 8 0.7464
60.000000 9 0.0676
60.000000 10 -0.0306
60.000000 11 -0.3376
- 60.000000 12 -0.7464
- 60.000000 13 0.3376
- 60.000000 14 3.7283
+ 60.000000 12 0.7464
+ 60.000000 13 -0.3376
+ 60.000000 14 -3.7283
61.000000 0 0.5871
61.000000 1 -0.1655
- 61.000000 2 2.5757
+ 61.000000 2 -2.5757
61.000000 3 -0.5871
61.000000 4 0.1655
- 61.000000 5 -2.5757
+ 61.000000 5 2.5757
61.000000 6 -0.1724
61.000000 7 0.0486
61.000000 8 0.7561
61.000000 9 0.0486
61.000000 10 -0.0137
61.000000 11 -0.2132
- 61.000000 12 -0.7561
- 61.000000 13 0.2132
- 61.000000 14 3.3171
+ 61.000000 12 0.7561
+ 61.000000 13 -0.2132
+ 61.000000 14 -3.3171
62.000000 0 0.6152
62.000000 1 -0.0772
- 62.000000 2 2.4545
+ 62.000000 2 -2.4545
62.000000 3 -0.6152
62.000000 4 0.0772
- 62.000000 5 -2.4545
+ 62.000000 5 2.4545
62.000000 6 -0.1892
62.000000 7 0.0237
62.000000 8 0.7550
62.000000 9 0.0237
62.000000 10 -0.0030
62.000000 11 -0.0947
- 62.000000 12 -0.7550
- 62.000000 13 0.0947
- 62.000000 14 3.0123
+ 62.000000 12 0.7550
+ 62.000000 13 -0.0947
+ 62.000000 14 -3.0123
63.000000 0 0.6298
63.000000 1 0.0159
- 63.000000 2 2.3935
+ 63.000000 2 -2.3935
63.000000 3 -0.6298
63.000000 4 -0.0159
- 63.000000 5 -2.3935
+ 63.000000 5 2.3935
63.000000 6 -0.1983
63.000000 7 -0.0050
63.000000 8 0.7537
63.000000 9 -0.0050
63.000000 10 -0.0001
63.000000 11 0.0190
- 63.000000 12 -0.7537
- 63.000000 13 -0.0190
- 63.000000 14 2.8645
+ 63.000000 12 0.7537
+ 63.000000 13 0.0190
+ 63.000000 14 -2.8645
64.000000 0 0.6302
64.000000 1 0.1116
- 64.000000 2 2.4060
+ 64.000000 2 -2.4060
64.000000 3 -0.6302
64.000000 4 -0.1116
- 64.000000 5 -2.4060
+ 64.000000 5 2.4060
64.000000 6 -0.1986
64.000000 7 -0.0352
64.000000 8 0.7581
64.000000 9 -0.0352
64.000000 10 -0.0062
64.000000 11 0.1342
- 64.000000 12 -0.7581
- 64.000000 13 -0.1342
- 64.000000 14 2.8945
+ 64.000000 12 0.7581
+ 64.000000 13 0.1342
+ 64.000000 14 -2.8945
65.000000 0 0.6159
65.000000 1 0.2077
- 65.000000 2 2.4893
+ 65.000000 2 -2.4893
65.000000 3 -0.6159
65.000000 4 -0.2077
- 65.000000 5 -2.4893
+ 65.000000 5 2.4893
65.000000 6 -0.1897
65.000000 7 -0.0640
65.000000 8 0.7666
65.000000 9 -0.0640
65.000000 10 -0.0216
65.000000 11 0.2585
- 65.000000 12 -0.7666
- 65.000000 13 -0.2585
- 65.000000 14 3.0983
+ 65.000000 12 0.7666
+ 65.000000 13 0.2585
+ 65.000000 14 -3.0983
66.000000 0 0.5869
66.000000 1 0.3020
- 66.000000 2 2.6252
+ 66.000000 2 -2.6252
66.000000 3 -0.5869
66.000000 4 -0.3020
- 66.000000 5 -2.6252
+ 66.000000 5 2.6252
66.000000 6 -0.1722
66.000000 7 -0.0886
66.000000 8 0.7703
66.000000 9 -0.0886
66.000000 10 -0.0456
66.000000 11 0.3964
- 66.000000 12 -0.7703
- 66.000000 13 -0.3964
- 66.000000 14 3.4458
+ 66.000000 12 0.7703
+ 66.000000 13 0.3964
+ 66.000000 14 -3.4458
67.000000 0 0.5433
67.000000 1 0.3921
- 67.000000 2 2.7841
+ 67.000000 2 -2.7841
67.000000 3 -0.5433
67.000000 4 -0.3921
- 67.000000 5 -2.7841
+ 67.000000 5 2.7841
67.000000 6 -0.1476
67.000000 7 -0.1065
67.000000 8 0.7562
67.000000 9 -0.1065
67.000000 10 -0.0769
67.000000 11 0.5459
- 67.000000 12 -0.7562
- 67.000000 13 -0.5459
- 67.000000 14 3.8755
+ 67.000000 12 0.7562
+ 67.000000 13 0.5459
+ 67.000000 14 -3.8755
68.000000 0 0.4857
68.000000 1 0.4759
- 68.000000 2 2.9313
+ 68.000000 2 -2.9313
68.000000 3 -0.4857
68.000000 4 -0.4759
- 68.000000 5 -2.9313
+ 68.000000 5 2.9313
68.000000 6 -0.1180
68.000000 7 -0.1156
68.000000 8 0.7119
68.000000 9 -0.1156
68.000000 10 -0.1132
68.000000 11 0.6975
- 68.000000 12 -0.7119
- 68.000000 13 -0.6975
- 68.000000 14 4.2963
+ 68.000000 12 0.7119
+ 68.000000 13 0.6975
+ 68.000000 14 -4.2963
69.000000 0 0.4151
69.000000 1 0.5511
- 69.000000 2 3.0348
+ 69.000000 2 -3.0348
69.000000 3 -0.4151
69.000000 4 -0.5511
- 69.000000 5 -3.0348
+ 69.000000 5 3.0348
69.000000 6 -0.0862
69.000000 7 -0.1144
69.000000 8 0.6299
69.000000 9 -0.1144
69.000000 10 -0.1519
69.000000 11 0.8363
- 69.000000 12 -0.6299
- 69.000000 13 -0.8363
- 69.000000 14 4.6050
+ 69.000000 12 0.6299
+ 69.000000 13 0.8363
+ 69.000000 14 -4.6050
70.000000 0 0.3329
70.000000 1 0.6158
- 70.000000 2 3.0720
+ 70.000000 2 -3.0720
70.000000 3 -0.3329
70.000000 4 -0.6158
- 70.000000 5 -3.0720
+ 70.000000 5 3.0720
70.000000 6 -0.0554
70.000000 7 -0.1025
70.000000 8 0.5113
70.000000 9 -0.1025
70.000000 10 -0.1896
70.000000 11 0.9459
- 70.000000 12 -0.5113
- 70.000000 13 -0.9459
- 70.000000 14 4.7186
+ 70.000000 12 0.5113
+ 70.000000 13 0.9459
+ 70.000000 14 -4.7186
71.000000 0 0.2405
71.000000 1 0.6680
- 71.000000 2 3.0348
+ 71.000000 2 -3.0348
71.000000 3 -0.2405
71.000000 4 -0.6680
- 71.000000 5 -3.0348
+ 71.000000 5 3.0348
71.000000 6 -0.0289
71.000000 7 -0.0803
71.000000 8 0.3649
71.000000 9 -0.0803
71.000000 10 -0.2231
71.000000 11 1.0137
- 71.000000 12 -0.3649
- 71.000000 13 -1.0137
- 71.000000 14 4.6050
+ 71.000000 12 0.3649
+ 71.000000 13 1.0137
+ 71.000000 14 -4.6050
72.000000 0 0.1399
72.000000 1 0.7063
- 72.000000 2 2.9313
+ 72.000000 2 -2.9313
72.000000 3 -0.1399
72.000000 4 -0.7063
- 72.000000 5 -2.9313
+ 72.000000 5 2.9313
72.000000 6 -0.0098
72.000000 7 -0.0494
72.000000 8 0.2051
72.000000 9 -0.0494
72.000000 10 -0.2494
72.000000 11 1.0352
- 72.000000 12 -0.2051
- 72.000000 13 -1.0352
- 72.000000 14 4.2963
+ 72.000000 12 0.2051
+ 72.000000 13 1.0352
+ 72.000000 14 -4.2963
73.000000 0 0.0333
73.000000 1 0.7292
- 73.000000 2 2.7841
+ 73.000000 2 -2.7841
73.000000 3 -0.0333
73.000000 4 -0.7292
- 73.000000 5 -2.7841
+ 73.000000 5 2.7841
73.000000 6 -0.0006
73.000000 7 -0.0121
73.000000 8 0.0463
73.000000 9 -0.0121
73.000000 10 -0.2659
73.000000 11 1.0151
- 73.000000 12 -0.0463
- 73.000000 13 -1.0151
- 73.000000 14 3.8755
+ 73.000000 12 0.0463
+ 73.000000 13 1.0151
+ 73.000000 14 -3.8755
74.000000 0 -0.0771
74.000000 1 0.7360
- 74.000000 2 2.6252
+ 74.000000 2 -2.6252
74.000000 3 0.0771
74.000000 4 -0.7360
- 74.000000 5 -2.6252
+ 74.000000 5 2.6252
74.000000 6 -0.0030
74.000000 7 0.0284
74.000000 8 -0.1012
74.000000 9 0.0284
74.000000 10 -0.2708
74.000000 11 0.9660
- 74.000000 12 0.1012
- 74.000000 13 -0.9660
- 74.000000 14 3.4458
+ 74.000000 12 -0.1012
+ 74.000000 13 0.9660
+ 74.000000 14 -3.4458
75.000000 0 -0.1888
75.000000 1 0.7259
- 75.000000 2 2.4893
+ 75.000000 2 -2.4893
75.000000 3 0.1888
75.000000 4 -0.7259
- 75.000000 5 -2.4893
+ 75.000000 5 2.4893
75.000000 6 -0.0178
75.000000 7 0.0685
75.000000 8 -0.2349
75.000000 9 0.0685
75.000000 10 -0.2634
75.000000 11 0.9034
- 75.000000 12 0.2349
- 75.000000 13 -0.9034
- 75.000000 14 3.0983
+ 75.000000 12 -0.2349
+ 75.000000 13 0.9034
+ 75.000000 14 -3.0983
76.000000 0 -0.2991
76.000000 1 0.6987
- 76.000000 2 2.4060
+ 76.000000 2 -2.4060
76.000000 3 0.2991
76.000000 4 -0.6987
- 76.000000 5 -2.4060
+ 76.000000 5 2.4060
76.000000 6 -0.0447
76.000000 7 0.1045
76.000000 8 -0.3598
76.000000 9 0.1045
76.000000 10 -0.2441
76.000000 11 0.8405
- 76.000000 12 0.3598
- 76.000000 13 -0.8405
- 76.000000 14 2.8945
+ 76.000000 12 -0.3598
+ 76.000000 13 0.8405
+ 76.000000 14 -2.8945
77.000000 0 -0.4054
77.000000 1 0.6547
- 77.000000 2 2.3935
+ 77.000000 2 -2.3935
77.000000 3 0.4054
77.000000 4 -0.6547
- 77.000000 5 -2.3935
+ 77.000000 5 2.3935
77.000000 6 -0.0822
77.000000 7 0.1327
77.000000 8 -0.4851
77.000000 9 0.1327
77.000000 10 -0.2143
77.000000 11 0.7835
- 77.000000 12 0.4851
- 77.000000 13 -0.7835
- 77.000000 14 2.8645
+ 77.000000 12 -0.4851
+ 77.000000 13 0.7835
+ 77.000000 14 -2.8645
78.000000 0 -0.5051
78.000000 1 0.5943
- 78.000000 2 2.4545
+ 78.000000 2 -2.4545
78.000000 3 0.5051
78.000000 4 -0.5943
- 78.000000 5 -2.4545
+ 78.000000 5 2.4545
78.000000 6 -0.1276
78.000000 7 0.1501
78.000000 8 -0.6199
78.000000 9 0.1501
78.000000 10 -0.1766
78.000000 11 0.7294
- 78.000000 12 0.6199
- 78.000000 13 -0.7294
- 78.000000 14 3.0123
+ 78.000000 12 -0.6199
+ 78.000000 13 0.7294
+ 78.000000 14 -3.0123
79.000000 0 -0.5958
79.000000 1 0.5188
- 79.000000 2 2.5757
+ 79.000000 2 -2.5757
79.000000 3 0.5958
79.000000 4 -0.5188
- 79.000000 5 -2.5757
+ 79.000000 5 2.5757
79.000000 6 -0.1775
79.000000 7 0.1545
79.000000 8 -0.7673
79.000000 9 0.1545
79.000000 10 -0.1346
79.000000 11 0.6681
- 79.000000 12 0.7673
- 79.000000 13 -0.6681
- 79.000000 14 3.3171
+ 79.000000 12 -0.7673
+ 79.000000 13 0.6681
+ 79.000000 14 -3.3171
80.000000 0 -0.6751
80.000000 1 0.4293
- 80.000000 2 2.7307
+ 80.000000 2 -2.7307
80.000000 3 0.6751
80.000000 4 -0.4293
- 80.000000 5 -2.7307
+ 80.000000 5 2.7307
80.000000 6 -0.2279
80.000000 7 0.1449
80.000000 8 -0.9217
80.000000 9 0.1449
80.000000 10 -0.0921
80.000000 11 0.5861
- 80.000000 12 0.9217
- 80.000000 13 -0.5861
- 80.000000 14 3.7283
+ 80.000000 12 -0.9217
+ 80.000000 13 0.5861
+ 80.000000 14 -3.7283
81.000000 0 -0.7408
81.000000 1 0.3276
- 81.000000 2 2.8856
+ 81.000000 2 -2.8856
81.000000 3 0.7408
81.000000 4 -0.3276
- 81.000000 5 -2.8856
+ 81.000000 5 2.8856
81.000000 6 -0.2744
81.000000 7 0.1213
81.000000 8 -1.0688
81.000000 9 0.1213
81.000000 10 -0.0537
81.000000 11 0.4727
- 81.000000 12 1.0688
- 81.000000 13 -0.4727
- 81.000000 14 4.1634
+ 81.000000 12 -1.0688
+ 81.000000 13 0.4727
+ 81.000000 14 -4.1634
82.000000 0 -0.7911
- 82.000000 1 0.2159
- 82.000000 2 3.0068
+ 82.000000 1 0.2158
+ 82.000000 2 -3.0068
82.000000 3 0.7911
- 82.000000 4 -0.2159
- 82.000000 5 -3.0068
+ 82.000000 4 -0.2158
+ 82.000000 5 3.0068
82.000000 6 -0.3129
82.000000 7 0.0854
82.000000 8 -1.1893
82.000000 9 0.0854
82.000000 10 -0.0233
82.000000 11 0.3245
- 82.000000 12 1.1893
- 82.000000 13 -0.3245
- 82.000000 14 4.5204
+ 82.000000 12 -1.1893
+ 82.000000 13 0.3245
+ 82.000000 14 -4.5204
83.000000 0 -0.8244
83.000000 1 0.0964
- 83.000000 2 3.0678
+ 83.000000 2 -3.0678
83.000000 3 0.8244
83.000000 4 -0.0964
- 83.000000 5 -3.0678
+ 83.000000 5 3.0678
83.000000 6 -0.3398
83.000000 7 0.0397
83.000000 8 -1.2645
83.000000 9 0.0397
83.000000 10 -0.0046
83.000000 11 0.1478
- 83.000000 12 1.2645
- 83.000000 13 -0.1478
- 83.000000 14 4.7057
+ 83.000000 12 -1.2645
+ 83.000000 13 0.1478
+ 83.000000 14 -4.7057
84.000000 0 -0.8395
84.000000 1 -0.0282
- 84.000000 2 3.0553
+ 84.000000 2 -3.0553
84.000000 3 0.8395
84.000000 4 0.0282
- 84.000000 5 -3.0553
+ 84.000000 5 3.0553
84.000000 6 -0.3524
84.000000 7 -0.0119
84.000000 8 -1.2825
84.000000 9 -0.0119
84.000000 10 -0.0004
84.000000 11 -0.0431
- 84.000000 12 1.2825
- 84.000000 13 0.0431
- 84.000000 14 4.6674
+ 84.000000 12 -1.2825
+ 84.000000 13 -0.0431
+ 84.000000 14 -4.6674
85.000000 0 -0.8357
85.000000 1 -0.1552
- 85.000000 2 2.9720
+ 85.000000 2 -2.9720
85.000000 3 0.8357
85.000000 4 0.1552
- 85.000000 5 -2.9720
+ 85.000000 5 2.9720
85.000000 6 -0.3492
85.000000 7 -0.0649
85.000000 8 -1.2419
85.000000 9 -0.0649
85.000000 10 -0.0120
85.000000 11 -0.2306
- 85.000000 12 1.2419
- 85.000000 13 0.2306
- 85.000000 14 4.4165
+ 85.000000 12 -1.2419
+ 85.000000 13 -0.2306
+ 85.000000 14 -4.4165
86.000000 0 -0.8126
86.000000 1 -0.2816
- 86.000000 2 2.8361
+ 86.000000 2 -2.8361
86.000000 3 0.8126
86.000000 4 0.2816
- 86.000000 5 -2.8361
+ 86.000000 5 2.8361
86.000000 6 -0.3301
86.000000 7 -0.1144
86.000000 8 -1.1523
86.000000 9 -0.1144
86.000000 10 -0.0397
86.000000 11 -0.3994
- 86.000000 12 1.1523
- 86.000000 13 0.3994
- 86.000000 14 4.0218
+ 86.000000 12 -1.1523
+ 86.000000 13 -0.3994
+ 86.000000 14 -4.0218
87.000000 0 -0.7702
87.000000 1 -0.4045
- 87.000000 2 2.6773
+ 87.000000 2 -2.6773
87.000000 3 0.7702
87.000000 4 0.4045
- 87.000000 5 -2.6773
+ 87.000000 5 2.6773
87.000000 6 -0.2966
87.000000 7 -0.1558
87.000000 8 -1.0310
87.000000 9 -0.1558
87.000000 10 -0.0818
87.000000 11 -0.5415
- 87.000000 12 1.0310
- 87.000000 13 0.5415
- 87.000000 14 3.5839
+ 87.000000 12 -1.0310
+ 87.000000 13 -0.5415
+ 87.000000 14 -3.5839
88.000000 0 -0.7092
88.000000 1 -0.5210
- 88.000000 2 2.5300
+ 88.000000 2 -2.5300
88.000000 3 0.7092
88.000000 4 0.5210
- 88.000000 5 -2.5300
+ 88.000000 5 2.5300
88.000000 6 -0.2515
88.000000 7 -0.1847
88.000000 8 -0.8971
88.000000 9 -0.1847
88.000000 10 -0.1357
88.000000 11 -0.6591
- 88.000000 12 0.8971
- 88.000000 13 0.6591
- 88.000000 14 3.2006
+ 88.000000 12 -0.8971
+ 88.000000 13 -0.6591
+ 88.000000 14 -3.2006
89.000000 0 -0.6304
89.000000 1 -0.6282
- 89.000000 2 2.4265
+ 89.000000 2 -2.4265
89.000000 3 0.6304
89.000000 4 0.6282
- 89.000000 5 -2.4265
+ 89.000000 5 2.4265
89.000000 6 -0.1987
89.000000 7 -0.1980
89.000000 8 -0.7649
89.000000 9 -0.1980
89.000000 10 -0.1973
89.000000 11 -0.7622
- 89.000000 12 0.7649
- 89.000000 13 0.7622
- 89.000000 14 2.9440
+ 89.000000 12 -0.7649
+ 89.000000 13 -0.7622
+ 89.000000 14 -2.9440
90.000000 0 -0.5354
90.000000 1 -0.7234
- 90.000000 2 2.3893
+ 90.000000 2 -2.3893
90.000000 3 0.5354
90.000000 4 0.7234
- 90.000000 5 -2.3893
+ 90.000000 5 2.3893
90.000000 6 -0.1433
90.000000 7 -0.1937
90.000000 8 -0.6397
90.000000 9 -0.1937
90.000000 10 -0.2617
90.000000 11 -0.8642
- 90.000000 12 0.6397
- 90.000000 13 0.8642
- 90.000000 14 2.8544
+ 90.000000 12 -0.6397
+ 90.000000 13 -0.8642
+ 90.000000 14 -2.8544
91.000000 0 -0.4260
91.000000 1 -0.8041
- 91.000000 2 2.4265
+ 91.000000 2 -2.4265
91.000000 3 0.4260
91.000000 4 0.8041
- 91.000000 5 -2.4265
+ 91.000000 5 2.4265
91.000000 6 -0.0907
91.000000 7 -0.1713
91.000000 8 -0.5168
91.000000 9 -0.1713
91.000000 10 -0.3233
91.000000 11 -0.9756
- 91.000000 12 0.5168
- 91.000000 13 0.9756
- 91.000000 14 2.9440
- 92.000000 0 -0.3043
+ 91.000000 12 -0.5168
+ 91.000000 13 -0.9756
+ 91.000000 14 -2.9440
+ 92.000000 0 -0.3044
92.000000 1 -0.8682
- 92.000000 2 2.5300
- 92.000000 3 0.3043
+ 92.000000 2 -2.5300
+ 92.000000 3 0.3044
92.000000 4 0.8682
- 92.000000 5 -2.5300
+ 92.000000 5 2.5300
92.000000 6 -0.0463
92.000000 7 -0.1321
92.000000 8 -0.3850
92.000000 9 -0.1321
92.000000 10 -0.3769
92.000000 11 -1.0983
- 92.000000 12 0.3850
- 92.000000 13 1.0983
- 92.000000 14 3.2006
+ 92.000000 12 -0.3850
+ 92.000000 13 -1.0983
+ 92.000000 14 -3.2006
93.000000 0 -0.1731
93.000000 1 -0.9138
- 93.000000 2 2.6773
+ 93.000000 2 -2.6773
93.000000 3 0.1731
93.000000 4 0.9138
- 93.000000 5 -2.6773
+ 93.000000 5 2.6773
93.000000 6 -0.0150
93.000000 7 -0.0791
93.000000 8 -0.2317
93.000000 9 -0.0791
93.000000 10 -0.4175
93.000000 11 -1.2232
- 93.000000 12 0.2317
- 93.000000 13 1.2232
- 93.000000 14 3.5839
+ 93.000000 12 -0.2317
+ 93.000000 13 -1.2232
+ 93.000000 14 -3.5839
94.000000 0 -0.0349
- 94.000000 1 -0.9394
- 94.000000 2 2.8361
+ 94.000000 1 -0.9393
+ 94.000000 2 -2.8361
94.000000 3 0.0349
- 94.000000 4 0.9394
- 94.000000 5 -2.8361
+ 94.000000 4 0.9393
+ 94.000000 5 2.8361
94.000000 6 -0.0006
94.000000 7 -0.0164
94.000000 8 -0.0495
94.000000 9 -0.0164
94.000000 10 -0.4412
94.000000 11 -1.3321
- 94.000000 12 0.0495
- 94.000000 13 1.3321
- 94.000000 14 4.0218
+ 94.000000 12 -0.0495
+ 94.000000 13 -1.3321
+ 94.000000 14 -4.0218
95.000000 0 0.1070
95.000000 1 -0.9440
- 95.000000 2 2.9720
+ 95.000000 2 -2.9720
95.000000 3 -0.1070
95.000000 4 0.9440
- 95.000000 5 -2.9720
+ 95.000000 5 2.9720
95.000000 6 -0.0057
95.000000 7 0.0505
95.000000 8 0.1589
95.000000 9 0.0505
95.000000 10 -0.4455
95.000000 11 -1.4027
- 95.000000 12 -0.1589
- 95.000000 13 1.4027
- 95.000000 14 4.4165
+ 95.000000 12 0.1589
+ 95.000000 13 -1.4027
+ 95.000000 14 -4.4165
96.000000 0 0.2494
96.000000 1 -0.9270
- 96.000000 2 3.0553
+ 96.000000 2 -3.0553
96.000000 3 -0.2494
96.000000 4 0.9270
- 96.000000 5 -3.0553
+ 96.000000 5 3.0553
96.000000 6 -0.0311
96.000000 7 0.1156
96.000000 8 0.3810
96.000000 9 0.1156
96.000000 10 -0.4297
96.000000 11 -1.4162
- 96.000000 12 -0.3810
- 96.000000 13 1.4162
- 96.000000 14 4.6674
+ 96.000000 12 0.3810
+ 96.000000 13 -1.4162
+ 96.000000 14 -4.6674
97.000000 0 0.3892
97.000000 1 -0.8885
- 97.000000 2 3.0678
+ 97.000000 2 -3.0678
97.000000 3 -0.3892
97.000000 4 0.8885
- 97.000000 5 -3.0678
+ 97.000000 5 3.0678
97.000000 6 -0.0757
97.000000 7 0.1729
97.000000 8 0.5969
97.000000 9 0.1729
97.000000 10 -0.3947
97.000000 11 -1.3629
- 97.000000 12 -0.5969
- 97.000000 13 1.3629
- 97.000000 14 4.7057
+ 97.000000 12 0.5969
+ 97.000000 13 -1.3629
+ 97.000000 14 -4.7057
98.000000 0 0.5229
98.000000 1 -0.8288
- 98.000000 2 3.0068
+ 98.000000 2 -3.0068
98.000000 3 -0.5229
98.000000 4 0.8288
- 98.000000 5 -3.0068
+ 98.000000 5 3.0068
98.000000 6 -0.1367
98.000000 7 0.2167
98.000000 8 0.7861
98.000000 9 0.2167
98.000000 10 -0.3435
98.000000 11 -1.2461
- 98.000000 12 -0.7861
- 98.000000 13 1.2461
- 98.000000 14 4.5204
+ 98.000000 12 0.7861
+ 98.000000 13 -1.2461
+ 98.000000 14 -4.5204
99.000000 0 0.6474
99.000000 1 -0.7489
- 99.000000 2 2.8856
+ 99.000000 2 -2.8856
99.000000 3 -0.6474
99.000000 4 0.7489
- 99.000000 5 -2.8856
+ 99.000000 5 2.8856
99.000000 6 -0.2096
99.000000 7 0.2424
99.000000 8 0.9341
99.000000 9 0.2424
99.000000 10 -0.2805
99.000000 11 -1.0806
- 99.000000 12 -0.9341
- 99.000000 13 1.0806
- 99.000000 14 4.1634
+ 99.000000 12 0.9341
+ 99.000000 13 -1.0806
+ 99.000000 14 -4.1634
100.000000 0 0.7597
100.000000 1 -0.6503
- 100.000000 2 2.7307
+ 100.000000 2 -2.7307
100.000000 3 -0.7597
100.000000 4 0.6503
- 100.000000 5 -2.7307
+ 100.000000 5 2.7307
100.000000 6 -0.2886
100.000000 7 0.2470
100.000000 8 1.0372
100.000000 9 0.2470
100.000000 10 -0.2114
100.000000 11 -0.8879
- 100.000000 12 -1.0372
- 100.000000 13 0.8879
- 100.000000 14 3.7283
+ 100.000000 12 1.0372
+ 100.000000 13 -0.8879
+ 100.000000 14 -3.7283
101.000000 0 0.8568
101.000000 1 -0.5348
- 101.000000 2 2.5757
+ 101.000000 2 -2.5757
101.000000 3 -0.8568
101.000000 4 0.5348
- 101.000000 5 -2.5757
+ 101.000000 5 2.5757
101.000000 6 -0.3671
101.000000 7 0.2291
101.000000 8 1.1035
101.000000 9 0.2291
101.000000 10 -0.1430
101.000000 11 -0.6887
- 101.000000 12 -1.1035
- 101.000000 13 0.6887
- 101.000000 14 3.3171
+ 101.000000 12 1.1035
+ 101.000000 13 -0.6887
+ 101.000000 14 -3.3171
102.000000 0 0.9363
102.000000 1 -0.4047
- 102.000000 2 2.4545
+ 102.000000 2 -2.4545
102.000000 3 -0.9363
102.000000 4 0.4047
- 102.000000 5 -2.4545
+ 102.000000 5 2.4545
102.000000 6 -0.4383
102.000000 7 0.1894
102.000000 8 1.1491
102.000000 9 0.1894
102.000000 10 -0.0819
102.000000 11 -0.4966
- 102.000000 12 -1.1491
- 102.000000 13 0.4966
- 102.000000 14 3.0123
+ 102.000000 12 1.1491
+ 102.000000 13 -0.4966
+ 102.000000 14 -3.0123
103.000000 0 0.9959
103.000000 1 -0.2628
- 103.000000 2 2.3935
+ 103.000000 2 -2.3935
103.000000 3 -0.9959
103.000000 4 0.2628
- 103.000000 5 -2.3935
+ 103.000000 5 2.3935
103.000000 6 -0.4959
103.000000 7 0.1308
103.000000 8 1.1919
103.000000 9 0.1308
103.000000 10 -0.0345
103.000000 11 -0.3145
- 103.000000 12 -1.1919
- 103.000000 13 0.3145
- 103.000000 14 2.8645
+ 103.000000 12 1.1919
+ 103.000000 13 -0.3145
+ 103.000000 14 -2.8645
104.000000 0 1.0339
104.000000 1 -0.1121
- 104.000000 2 2.4060
+ 104.000000 2 -2.4060
104.000000 3 -1.0339
104.000000 4 0.1121
- 104.000000 5 -2.4060
+ 104.000000 5 2.4060
104.000000 6 -0.5345
104.000000 7 0.0579
104.000000 8 1.2439
104.000000 9 0.0579
104.000000 10 -0.0063
104.000000 11 -0.1348
- 104.000000 12 -1.2439
- 104.000000 13 0.1348
- 104.000000 14 2.8945
+ 104.000000 12 1.2439
+ 104.000000 13 -0.1348
+ 104.000000 14 -2.8945
105.000000 0 1.0491
105.000000 1 0.0441
- 105.000000 2 2.4893
+ 105.000000 2 -2.4893
105.000000 3 -1.0491
105.000000 4 -0.0441
- 105.000000 5 -2.4893
+ 105.000000 5 2.4893
105.000000 6 -0.5503
105.000000 7 -0.0231
105.000000 8 1.3057
105.000000 9 -0.0231
105.000000 10 -0.0010
105.000000 11 0.0549
- 105.000000 12 -1.3057
- 105.000000 13 -0.0549
- 105.000000 14 3.0983
+ 105.000000 12 1.3057
+ 105.000000 13 0.0549
+ 105.000000 14 -3.0983
106.000000 0 1.0405
106.000000 1 0.2023
- 106.000000 2 2.6252
+ 106.000000 2 -2.6252
106.000000 3 -1.0405
106.000000 4 -0.2023
- 106.000000 5 -2.6252
+ 106.000000 5 2.6252
106.000000 6 -0.5413
106.000000 7 -0.1053
106.000000 8 1.3658
106.000000 9 -0.1053
106.000000 10 -0.0205
106.000000 11 0.2656
- 106.000000 12 -1.3658
- 106.000000 13 -0.2656
- 106.000000 14 3.4458
+ 106.000000 12 1.3658
+ 106.000000 13 0.2656
+ 106.000000 14 -3.4458
107.000000 0 1.0080
107.000000 1 0.3589
- 107.000000 2 2.7841
+ 107.000000 2 -2.7841
107.000000 3 -1.0080
107.000000 4 -0.3589
- 107.000000 5 -2.7841
- 107.000000 6 -0.5080
+ 107.000000 5 2.7841
+ 107.000000 6 -0.5081
107.000000 7 -0.1809
107.000000 8 1.4032
107.000000 9 -0.1809
107.000000 10 -0.0644
107.000000 11 0.4996
- 107.000000 12 -1.4032
- 107.000000 13 -0.4996
- 107.000000 14 3.8755
+ 107.000000 12 1.4032
+ 107.000000 13 0.4996
+ 107.000000 14 -3.8755
108.000000 0 0.9519
108.000000 1 0.5102
- 108.000000 2 2.9313
+ 108.000000 2 -2.9313
108.000000 3 -0.9519
108.000000 4 -0.5102
- 108.000000 5 -2.9313
+ 108.000000 5 2.9313
108.000000 6 -0.4530
108.000000 7 -0.2428
108.000000 8 1.3951
108.000000 9 -0.2428
108.000000 10 -0.1302
108.000000 11 0.7478
- 108.000000 12 -1.3951
- 108.000000 13 -0.7478
- 108.000000 14 4.2963
+ 108.000000 12 1.3951
+ 108.000000 13 0.7478
+ 108.000000 14 -4.2963
109.000000 0 0.8730
109.000000 1 0.6527
- 109.000000 2 3.0348
+ 109.000000 2 -3.0348
109.000000 3 -0.8730
109.000000 4 -0.6527
- 109.000000 5 -3.0348
+ 109.000000 5 3.0348
109.000000 6 -0.3810
109.000000 7 -0.2849
109.000000 8 1.3246
109.000000 9 -0.2849
109.000000 10 -0.2130
109.000000 11 0.9904
- 109.000000 12 -1.3246
- 109.000000 13 -0.9904
- 109.000000 14 4.6050
+ 109.000000 12 1.3246
+ 109.000000 13 0.9904
+ 109.000000 14 -4.6050
110.000000 0 0.7726
110.000000 1 0.7830
- 110.000000 2 3.0720
+ 110.000000 2 -3.0720
110.000000 3 -0.7726
110.000000 4 -0.7830
- 110.000000 5 -3.0720
+ 110.000000 5 3.0720
110.000000 6 -0.2985
110.000000 7 -0.3025
110.000000 8 1.1868
110.000000 9 -0.3025
110.000000 10 -0.3065
110.000000 11 1.2026
- 110.000000 12 -1.1868
- 110.000000 13 -1.2026
- 110.000000 14 4.7186
+ 110.000000 12 1.1868
+ 110.000000 13 1.2026
+ 110.000000 14 -4.7186
111.000000 0 0.6528
111.000000 1 0.8977
- 111.000000 2 3.0348
+ 111.000000 2 -3.0348
111.000000 3 -0.6528
111.000000 4 -0.8977
- 111.000000 5 -3.0348
+ 111.000000 5 3.0348
111.000000 6 -0.2131
111.000000 7 -0.2930
111.000000 8 0.9906
111.000000 9 -0.2930
111.000000 10 -0.4030
111.000000 11 1.3622
- 111.000000 12 -0.9906
- 111.000000 13 -1.3622
- 111.000000 14 4.6050
+ 111.000000 12 0.9906
+ 111.000000 13 1.3622
+ 111.000000 14 -4.6050
112.000000 0 0.5160
112.000000 1 0.9941
- 112.000000 2 2.9313
+ 112.000000 2 -2.9313
112.000000 3 -0.5160
112.000000 4 -0.9941
- 112.000000 5 -2.9313
+ 112.000000 5 2.9313
112.000000 6 -0.1331
112.000000 7 -0.2565
112.000000 8 0.7562
112.000000 9 -0.2565
112.000000 10 -0.4941
112.000000 11 1.4570
- 112.000000 12 -0.7562
- 112.000000 13 -1.4570
- 112.000000 14 4.2963
+ 112.000000 12 0.7562
+ 112.000000 13 1.4570
+ 112.000000 14 -4.2963
113.000000 0 0.3648
113.000000 1 1.0695
- 113.000000 2 2.7841
+ 113.000000 2 -2.7841
113.000000 3 -0.3648
113.000000 4 -1.0695
- 113.000000 5 -2.7841
+ 113.000000 5 2.7841
113.000000 6 -0.0666
113.000000 7 -0.1951
113.000000 8 0.5079
113.000000 9 -0.1951
113.000000 10 -0.5719
113.000000 11 1.4888
- 113.000000 12 -0.5079
- 113.000000 13 -1.4888
- 113.000000 14 3.8755
+ 113.000000 12 0.5079
+ 113.000000 13 1.4888
+ 113.000000 14 -3.8755
114.000000 0 0.2027
114.000000 1 1.1218
- 114.000000 2 2.6252
+ 114.000000 2 -2.6252
114.000000 3 -0.2027
114.000000 4 -1.1218
- 114.000000 5 -2.6252
+ 114.000000 5 2.6252
114.000000 6 -0.0205
114.000000 7 -0.1137
114.000000 8 0.2661
114.000000 9 -0.1137
114.000000 10 -0.6293
114.000000 11 1.4725
- 114.000000 12 -0.2661
- 114.000000 13 -1.4725
- 114.000000 14 3.4458
+ 114.000000 12 0.2661
+ 114.000000 13 1.4725
+ 114.000000 14 -3.4458
115.000000 0 0.0331
115.000000 1 1.1495
- 115.000000 2 2.4893
+ 115.000000 2 -2.4893
115.000000 3 -0.0331
115.000000 4 -1.1495
- 115.000000 5 -2.4893
+ 115.000000 5 2.4893
115.000000 6 -0.0005
115.000000 7 -0.0190
115.000000 8 0.0412
115.000000 9 -0.0190
115.000000 10 -0.6607
115.000000 11 1.4308
- 115.000000 12 -0.0412
- 115.000000 13 -1.4308
- 115.000000 14 3.0983
+ 115.000000 12 0.0412
+ 115.000000 13 1.4308
+ 115.000000 14 -3.0983
116.000000 0 -0.1403
116.000000 1 1.1515
- 116.000000 2 2.4060
+ 116.000000 2 -2.4060
116.000000 3 0.1403
116.000000 4 -1.1515
- 116.000000 5 -2.4060
+ 116.000000 5 2.4060
116.000000 6 -0.0098
116.000000 7 0.0808
116.000000 8 -0.1688
116.000000 9 0.0808
116.000000 10 -0.6630
116.000000 11 1.3853
- 116.000000 12 0.1688
- 116.000000 13 -1.3853
- 116.000000 14 2.8945
+ 116.000000 12 -0.1688
+ 116.000000 13 1.3853
+ 116.000000 14 -2.8945
117.000000 0 -0.3135
117.000000 1 1.1272
- 117.000000 2 2.3935
+ 117.000000 2 -2.3935
117.000000 3 0.3135
117.000000 4 -1.1272
- 117.000000 5 -2.3935
+ 117.000000 5 2.3935
117.000000 6 -0.0491
117.000000 7 0.1767
117.000000 8 -0.3752
117.000000 9 0.1767
117.000000 10 -0.6353
117.000000 11 1.3490
- 117.000000 12 0.3752
- 117.000000 13 -1.3490
- 117.000000 14 2.8645
+ 117.000000 12 -0.3752
+ 117.000000 13 1.3490
+ 117.000000 14 -2.8645
118.000000 0 -0.4825
118.000000 1 1.0768
- 118.000000 2 2.4545
+ 118.000000 2 -2.4545
118.000000 3 0.4825
118.000000 4 -1.0768
- 118.000000 5 -2.4545
+ 118.000000 5 2.4545
118.000000 6 -0.1164
118.000000 7 0.2598
118.000000 8 -0.5921
118.000000 9 0.2598
118.000000 10 -0.5798
118.000000 11 1.3216
- 118.000000 12 0.5921
- 118.000000 13 -1.3216
- 118.000000 14 3.0123
+ 118.000000 12 -0.5921
+ 118.000000 13 1.3216
+ 118.000000 14 -3.0123
119.000000 0 -0.6434
119.000000 1 1.0011
- 119.000000 2 2.5757
+ 119.000000 2 -2.5757
119.000000 3 0.6434
119.000000 4 -1.0011
- 119.000000 5 -2.5757
+ 119.000000 5 2.5757
119.000000 6 -0.2070
119.000000 7 0.3220
119.000000 8 -0.8286
119.000000 9 0.3220
119.000000 10 -0.5011
119.000000 11 1.2892
- 119.000000 12 0.8286
- 119.000000 13 -1.2892
- 119.000000 14 3.3171
+ 119.000000 12 -0.8286
+ 119.000000 13 1.2892
+ 119.000000 14 -3.3171
120.000000 0 -0.7924
120.000000 1 0.9012
- 120.000000 2 2.7307
+ 120.000000 2 -2.7307
120.000000 3 0.7924
120.000000 4 -0.9012
- 120.000000 5 -2.7307
+ 120.000000 5 2.7307
120.000000 6 -0.3139
120.000000 7 0.3570
120.000000 8 -1.0819
120.000000 9 0.3570
120.000000 10 -0.4061
120.000000 11 1.2304
- 120.000000 12 1.0819
- 120.000000 13 -1.2304
- 120.000000 14 3.7283
+ 120.000000 12 -1.0819
+ 120.000000 13 1.2304
+ 120.000000 14 -3.7283
121.000000 0 -0.9258
121.000000 1 0.7791
- 121.000000 2 2.8856
+ 121.000000 2 -2.8856
121.000000 3 0.9258
121.000000 4 -0.7791
- 121.000000 5 -2.8856
+ 121.000000 5 2.8856
121.000000 6 -0.4286
121.000000 7 0.3606
121.000000 8 -1.3358
121.000000 9 0.3606
121.000000 10 -0.3035
121.000000 11 1.1241
- 121.000000 12 1.3358
- 121.000000 13 -1.1241
- 121.000000 14 4.1634
+ 121.000000 12 -1.3358
+ 121.000000 13 1.1241
+ 121.000000 14 -4.1634
122.000000 0 -1.0404
122.000000 1 0.6372
- 122.000000 2 3.0068
+ 122.000000 2 -3.0068
122.000000 3 1.0404
122.000000 4 -0.6372
- 122.000000 5 -3.0068
+ 122.000000 5 3.0068
122.000000 6 -0.5412
122.000000 7 0.3315
122.000000 8 -1.5641
122.000000 9 0.3315
122.000000 10 -0.2030
122.000000 11 0.9580
- 122.000000 12 1.5641
- 122.000000 13 -0.9580
- 122.000000 14 4.5204
+ 122.000000 12 -1.5641
+ 122.000000 13 0.9580
+ 122.000000 14 -4.5204
123.000000 0 -1.1331
123.000000 1 0.4785
- 123.000000 2 3.0678
+ 123.000000 2 -3.0678
123.000000 3 1.1331
123.000000 4 -0.4785
- 123.000000 5 -3.0678
+ 123.000000 5 3.0678
123.000000 6 -0.6420
123.000000 7 0.2711
123.000000 8 -1.7381
123.000000 9 0.2711
123.000000 10 -0.1145
123.000000 11 0.7339
- 123.000000 12 1.7381
- 123.000000 13 -0.7339
- 123.000000 14 4.7057
+ 123.000000 12 -1.7381
+ 123.000000 13 0.7339
+ 123.000000 14 -4.7057
124.000000 0 -1.2016
124.000000 1 0.3062
- 124.000000 2 3.0553
+ 124.000000 2 -3.0553
124.000000 3 1.2016
124.000000 4 -0.3062
- 124.000000 5 -3.0553
+ 124.000000 5 3.0553
124.000000 6 -0.7219
124.000000 7 0.1840
124.000000 8 -1.8356
124.000000 9 0.1840
124.000000 10 -0.0469
124.000000 11 0.4678
- 124.000000 12 1.8356
- 124.000000 13 -0.4678
- 124.000000 14 4.6674
+ 124.000000 12 -1.8356
+ 124.000000 13 0.4678
+ 124.000000 14 -4.6674
125.000000 0 -1.2438
125.000000 1 0.1242
- 125.000000 2 2.9720
+ 125.000000 2 -2.9720
125.000000 3 1.2438
125.000000 4 -0.1242
- 125.000000 5 -2.9720
+ 125.000000 5 2.9720
125.000000 6 -0.7735
125.000000 7 0.0773
125.000000 8 -1.8483
125.000000 9 0.0773
125.000000 10 -0.0077
125.000000 11 0.1846
- 125.000000 12 1.8483
- 125.000000 13 -0.1846
- 125.000000 14 4.4165
+ 125.000000 12 -1.8483
+ 125.000000 13 0.1846
+ 125.000000 14 -4.4165
126.000000 0 -1.2584
126.000000 1 -0.0635
- 126.000000 2 2.8361
+ 126.000000 2 -2.8361
126.000000 3 1.2584
126.000000 4 0.0635
- 126.000000 5 -2.8361
+ 126.000000 5 2.8361
126.000000 6 -0.7918
126.000000 7 -0.0400
126.000000 8 -1.7845
126.000000 9 -0.0400
126.000000 10 -0.0020
126.000000 11 -0.0901
- 126.000000 12 1.7845
- 126.000000 13 0.0901
- 126.000000 14 4.0218
+ 126.000000 12 -1.7845
+ 126.000000 13 -0.0901
+ 126.000000 14 -4.0218
127.000000 0 -1.2446
127.000000 1 -0.2529
- 127.000000 2 2.6773
+ 127.000000 2 -2.6773
127.000000 3 1.2446
127.000000 4 0.2529
- 127.000000 5 -2.6773
+ 127.000000 5 2.6773
127.000000 6 -0.7745
127.000000 7 -0.1574
127.000000 8 -1.6660
127.000000 9 -0.1574
127.000000 10 -0.0320
127.000000 11 -0.3385
- 127.000000 12 1.6660
- 127.000000 13 0.3385
- 127.000000 14 3.5839
+ 127.000000 12 -1.6660
+ 127.000000 13 -0.3385
+ 127.000000 14 -3.5839
128.000000 0 -1.2022
128.000000 1 -0.4394
- 128.000000 2 2.5300
+ 128.000000 2 -2.5300
128.000000 3 1.2022
128.000000 4 0.4394
- 128.000000 5 -2.5300
+ 128.000000 5 2.5300
128.000000 6 -0.7226
128.000000 7 -0.2642
128.000000 8 -1.5208
128.000000 9 -0.2642
128.000000 10 -0.0966
128.000000 11 -0.5559
- 128.000000 12 1.5208
- 128.000000 13 0.5559
- 128.000000 14 3.2006
+ 128.000000 12 -1.5208
+ 128.000000 13 -0.5559
+ 128.000000 14 -3.2006
129.000000 0 -1.1318
129.000000 1 -0.6190
- 129.000000 2 2.4265
+ 129.000000 2 -2.4265
129.000000 3 1.1318
129.000000 4 0.6190
- 129.000000 5 -2.4265
+ 129.000000 5 2.4265
129.000000 6 -0.6405
129.000000 7 -0.3503
129.000000 8 -1.3732
129.000000 9 -0.3503
129.000000 10 -0.1916
129.000000 11 -0.7510
- 129.000000 12 1.3732
- 129.000000 13 0.7510
- 129.000000 14 2.9440
+ 129.000000 12 -1.3732
+ 129.000000 13 -0.7510
+ 129.000000 14 -2.9440
130.000000 0 -1.0346
130.000000 1 -0.7872
- 130.000000 2 2.3893
+ 130.000000 2 -2.3893
130.000000 3 1.0346
130.000000 4 0.7872
- 130.000000 5 -2.3893
+ 130.000000 5 2.3893
130.000000 6 -0.5352
130.000000 7 -0.4072
130.000000 8 -1.2359
130.000000 9 -0.4072
130.000000 10 -0.3098
130.000000 11 -0.9404
- 130.000000 12 1.2359
- 130.000000 13 0.9404
- 130.000000 14 2.8544
+ 130.000000 12 -1.2359
+ 130.000000 13 -0.9404
+ 130.000000 14 -2.8544
131.000000 0 -0.9123
131.000000 1 -0.9401
- 131.000000 2 2.4265
+ 131.000000 2 -2.4265
131.000000 3 0.9123
131.000000 4 0.9401
- 131.000000 5 -2.4265
+ 131.000000 5 2.4265
131.000000 6 -0.4161
131.000000 7 -0.4288
131.000000 8 -1.1068
131.000000 9 -0.4288
131.000000 10 -0.4419
131.000000 11 -1.1406
- 131.000000 12 1.1068
- 131.000000 13 1.1406
- 131.000000 14 2.9440
+ 131.000000 12 -1.1068
+ 131.000000 13 -1.1406
+ 131.000000 14 -2.9440
132.000000 0 -0.7673
- 132.000000 1 -1.0740
- 132.000000 2 2.5300
+ 132.000000 1 -1.0741
+ 132.000000 2 -2.5300
132.000000 3 0.7673
- 132.000000 4 1.0740
- 132.000000 5 -2.5300
+ 132.000000 4 1.0741
+ 132.000000 5 2.5300
132.000000 6 -0.2944
132.000000 7 -0.4121
132.000000 8 -0.9707
132.000000 9 -0.4121
132.000000 10 -0.5768
132.000000 11 -1.3587
- 132.000000 12 0.9707
- 132.000000 13 1.3587
- 132.000000 14 3.2006
+ 132.000000 12 -0.9707
+ 132.000000 13 -1.3587
+ 132.000000 14 -3.2006
133.000000 0 -0.6028
133.000000 1 -1.1856
- 133.000000 2 2.6773
+ 133.000000 2 -2.6773
133.000000 3 0.6028
133.000000 4 1.1856
- 133.000000 5 -2.6773
+ 133.000000 5 2.6773
133.000000 6 -0.1817
133.000000 7 -0.3573
133.000000 8 -0.8069
133.000000 9 -0.3573
133.000000 10 -0.7028
133.000000 11 -1.5870
- 133.000000 12 0.8069
- 133.000000 13 1.5870
- 133.000000 14 3.5839
+ 133.000000 12 -0.8069
+ 133.000000 13 -1.5870
+ 133.000000 14 -3.5839
134.000000 0 -0.4220
134.000000 1 -1.2718
- 134.000000 2 2.8361
+ 134.000000 2 -2.8361
134.000000 3 0.4220
134.000000 4 1.2718
- 134.000000 5 -2.8361
+ 134.000000 5 2.8361
134.000000 6 -0.0890
134.000000 7 -0.2683
134.000000 8 -0.5984
134.000000 9 -0.2683
134.000000 10 -0.8088
134.000000 11 -1.8035
- 134.000000 12 0.5984
- 134.000000 13 1.8035
- 134.000000 14 4.0218
+ 134.000000 12 -0.5984
+ 134.000000 13 -1.8035
+ 134.000000 14 -4.0218
135.000000 0 -0.2289
135.000000 1 -1.3305
- 135.000000 2 2.9720
+ 135.000000 2 -2.9720
135.000000 3 0.2289
135.000000 4 1.3305
- 135.000000 5 -2.9720
+ 135.000000 5 2.9720
135.000000 6 -0.0262
135.000000 7 -0.1522
135.000000 8 -0.3401
135.000000 9 -0.1522
135.000000 10 -0.8851
135.000000 11 -1.9771
- 135.000000 12 0.3401
- 135.000000 13 1.9771
- 135.000000 14 4.4165
+ 135.000000 12 -0.3401
+ 135.000000 13 -1.9771
+ 135.000000 14 -4.4165
136.000000 0 -0.0277
136.000000 1 -1.3597
- 136.000000 2 3.0553
+ 136.000000 2 -3.0553
136.000000 3 0.0277
136.000000 4 1.3597
- 136.000000 5 -3.0553
+ 136.000000 5 3.0553
136.000000 6 -0.0004
136.000000 7 -0.0188
136.000000 8 -0.0423
136.000000 9 -0.0188
136.000000 10 -0.9244
- 136.000000 11 -2.0771
- 136.000000 12 0.0423
- 136.000000 13 2.0772
- 136.000000 14 4.6674
+ 136.000000 11 -2.0772
+ 136.000000 12 -0.0423
+ 136.000000 13 -2.0772
+ 136.000000 14 -4.6674
diff --git a/src/colvar/Torsion.cpp b/src/colvar/Torsion.cpp
index 805388f89b84565fd1ea454662d8c79391ba6ec7..7a3a69212c0eab956175a1d8b1a428af48307ae9 100644
--- a/src/colvar/Torsion.cpp
+++ b/src/colvar/Torsion.cpp
@@ -107,7 +107,7 @@ do_cosine(false)
checkRead();
if(atoms.size()==4){
- if(!(v1.empty()) && (v2.empty()) && (axis.empty()))
+ if(!(v1.empty() && v2.empty() && axis.empty()))
error("ATOMS keyword is not compatible with VECTOR1, VECTOR2 and AXIS keywords");
log.printf(" between atoms %d %d %d %d\n",atoms[0].serial(),atoms[1].serial(),atoms[2].serial(),atoms[3].serial());
atoms.resize(6);
diff --git a/src/core/GREX.cpp b/src/core/GREX.cpp
index 871fc9af0ef7108619da2e75caafb2bfbed12d9b..001b0108f600389c80a990416d756b18123b77ec 100644
--- a/src/core/GREX.cpp
+++ b/src/core/GREX.cpp
@@ -25,14 +25,15 @@
#include "tools/Tools.h"
#include "tools/Communicator.h"
#include <sstream>
+#include <unordered_map>
#include "GREXEnum.inc"
using namespace std;
namespace PLMD{
-std::map<std::string, int> & GREXWordMap(){
- static std::map<std::string, int> word_map;
+const std::unordered_map<std::string, int> & GREXWordMap(){
+ static std::unordered_map<std::string, int> word_map;
static bool init=false;
if(!init){
#include "GREXMap.inc"
@@ -73,7 +74,7 @@ void GREX::cmd(const string&key,void*val){
// do nothing
} else {
int iword=-1;
- std::map<std::string, int>::const_iterator it=GREXWordMap().find(words[0]);
+ auto it=GREXWordMap().find(words[0]);
if(it!=GREXWordMap().end()) iword=it->second;
switch(iword){
case cmd_initialized:
diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp
index 007cdf8ae8a6c534fdb3792a19bf5bcd7edf8806..e391a999a4fca189677d17afa1de3712a7f10940 100644
--- a/src/core/PlumedMain.cpp
+++ b/src/core/PlumedMain.cpp
@@ -43,6 +43,7 @@
#include <cstdlib>
#include <cstring>
#include <set>
+#include <unordered_map>
using namespace std;
@@ -50,8 +51,8 @@ using namespace std;
namespace PLMD{
-std::map<std::string, int> & plumedMainWordMap(){
- static std::map<std::string, int> word_map;
+const std::unordered_map<std::string, int> & plumedMainWordMap(){
+ static std::unordered_map<std::string, int> word_map;
static bool init=false;
if(!init){
#include "PlumedMainMap.inc"
@@ -127,7 +128,7 @@ void PlumedMain::cmd(const std::string & word,void*val){
} else {
int iword=-1;
double d;
- std::map<std::string, int>::const_iterator it=plumedMainWordMap().find(words[0]);
+ auto it=plumedMainWordMap().find(words[0]);
if(it!=plumedMainWordMap().end()) iword=it->second;
switch(iword) {
case cmd_setBox:
diff --git a/src/maketools/codecheck b/src/maketools/codecheck
index 15b6bd2f21a623123de2bc858ab6849052005f39..89781a37143d7dee8a667cfb13bfba991aa5c09a 100755
--- a/src/maketools/codecheck
+++ b/src/maketools/codecheck
@@ -34,7 +34,7 @@ if [ $do_cppcheck == true ] ; then
else
files="$(echo */*.{h,cpp})"
fi
- cppcheck --std=c++03 --std=posix 4 -j 4 --platform=unix64 \
+ cppcheck --std=c++11 --std=posix 4 -j 4 --platform=unix64 \
--template='[{file}:{line}] ({severity}) :{id}: {message}' --enable=all --inline-suppr --force \
$files
fi
diff --git a/src/multicolvar/DistanceFromContour.cpp b/src/multicolvar/DistanceFromContour.cpp
index 0de8592ace12af95d3f9419eae32fd28278f01ec..35e792a735786ebca6435e5e2de9f98eb1328f01 100644
--- a/src/multicolvar/DistanceFromContour.cpp
+++ b/src/multicolvar/DistanceFromContour.cpp
@@ -264,36 +264,31 @@ void DistanceFromContour::calculate(){
// This deals with periodic boundary conditions - if we are inside the membrane the sum of the absolute
// distances from the contours should add up to the spacing. When this is not the case we must be outside
// the contour
- if( predir==-1 && (fabs(root1[dir])+fabs(root2[dir]))>(spacing+pbc_param) ) predir=1;
+ // if( predir==-1 && (fabs(root1[dir])+fabs(root2[dir]))>(spacing+pbc_param) ) predir=1;
// Set the final value to root that is closest to the "origin" = position of atom
if( fabs(root1[dir])<fabs(root2[dir]) ){
getPntrToComponent("dist1")->set( predir*fabs(root1[dir]) );
getPntrToComponent("dist2")->set( fabs(root2[dir]) );
- getPntrToComponent("qdist")->set( predir*fabs(root1[dir])*fabs(root2[dir]) );
} else {
getPntrToComponent("dist1")->set( predir*fabs(root2[dir]) );
getPntrToComponent("dist2")->set( fabs(root1[dir]) );
- getPntrToComponent("qdist")->set( predir*fabs(root2[dir])*fabs(root1[dir]) );
}
+ getPntrToComponent("qdist")->set( root2[dir]*root1[dir] );
// Now calculate the derivatives
if( !doNotCalculateDerivatives() ){
Value* ival=myvalue_vessel->getFinalValue(); ival->clearDerivatives();
std::vector<double> root1v(3); for(unsigned i=0;i<3;++i) root1v[i]=root1[i];
derivTime=true; std::vector<double> der(3); getDifferenceFromContour( root1v, der ); double prefactor;
- if( mybasemulticolvars[0]->isDensity() ){
- if( fabs(root1[dir])<fabs(root2[dir]) ) prefactor = predir*fabs(root1[dir]) / myderiv_vessel->getOutputValue();
- else prefactor = fabs(root2[dir]);
- } else plumed_error();
+ if( mybasemulticolvars[0]->isDensity() ) prefactor = root2[dir] / myderiv_vessel->getOutputValue();
+ else plumed_error();
Value* val=getPntrToComponent("qdist");
for(unsigned i=0;i<val->getNumberOfDerivatives();++i) val->setDerivative( i, -prefactor*ival->getDerivative(i) );
ival->clearDerivatives();
std::vector<double> root2v(3); for(unsigned i=0;i<3;++i) root2v[i]=root2[i];
getDifferenceFromContour( root2v, der );
- if( mybasemulticolvars[0]->isDensity() ){
- if( fabs(root1[dir])<fabs(root2[dir]) ) prefactor = fabs(root2[dir]) / myderiv_vessel->getOutputValue();
- else prefactor = predir*fabs(root2[dir]) / myderiv_vessel->getOutputValue();
- } else plumed_error();
+ if( mybasemulticolvars[0]->isDensity() ) prefactor = root1[dir] / myderiv_vessel->getOutputValue();
+ else plumed_error();
for(unsigned i=0;i<val->getNumberOfDerivatives();++i) val->addDerivative( i, -prefactor*ival->getDerivative(i) );
}
}
diff --git a/src/tools/Kearsley.cpp b/src/tools/Kearsley.cpp
deleted file mode 100644
index 0061b5e9a1c6883d5f2e268284ba5c8557fdc2a5..0000000000000000000000000000000000000000
--- a/src/tools/Kearsley.cpp
+++ /dev/null
@@ -1,874 +0,0 @@
-/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2011-2016 The plumed team
- (see the PEOPLE file at the root of the distribution for a list of names)
-
- See http://www.plumed.org for more information.
-
- This file is part of plumed, version 2.
-
- plumed is free software: you can redistribute it and/or modify
- it under the terms of the GNU Lesser General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- plumed is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU Lesser General Public License for more details.
-
- You should have received a copy of the GNU Lesser General Public License
- along with plumed. If not, see <http://www.gnu.org/licenses/>.
-+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#include "Kearsley.h"
-#include <cmath>
-#include <iostream>
-#include <cstdlib>
-#include "Matrix.h"
-#include "Tensor.h"
-#include "Log.h"
-#include "Matrix.h"
-#include "Random.h"
-
-using namespace std;
-namespace PLMD{
-
-// put some notes
-
-Kearsley::Kearsley(const vector<Vector> &p0, const vector<Vector> &p1, const vector<double> &align, Log* &log):
- log(log),
- p0(p0),
- p1(p1),
- align(align),
- com0_is_removed(false),
- com1_is_removed(false),
- err(0.0)
-{
- // now make an initial allocation
-// int n=p0.size();
- // eventually here one should make a "hard" resize of all the structures
-// log->printf("Reallocating a size of %d atoms to kearsley structure\n",n);
-
-// try{
-// diff.resize(n);
-// }catch(bad_alloc&) {
-// cerr<<"Cannot allocate the vector in Kearsley"<<endl;
-// }
-// try{
-// diff.resize(n);
-// }catch(bad_alloc&) {
-// cerr<<"Cannot allocate the vector in Kearsley"<<endl;
-// }
-
-}
-// do the alignment
-
-double Kearsley::calculate(bool rmsd) {
- // just an ad-hoc scaling factor
- double myscale=1.;
- // basic sanity check
- if(p0.size()!=p1.size() || p1.size()!=align.size()){
- cerr<<"Kearsley: looks like you have not properly allocated the vectors: the two frames have different size"<<endl;
- cerr<<"size of p0 is :"<<p0.size()<<endl;
- cerr<<"size of p1 is :"<<p1.size()<<endl;
- cerr<<"size of align is :"<<align.size()<<endl;
- exit(0);
- }
- if(p0.empty() || p1.empty() ){
- cerr<<"Kearsley: looks like you have not properly allocated the vectors: they do not contain anything"<<endl;
- exit(0);
- }
- Vector rr1,rr0;
- Vector4d q;
- double dddq[4][4][4],gamma[3][3][3],rrsq;
- Matrix<double> m=Matrix<double>(4,4);
-// double dm_r1[4][4][3],dm_r0[4][4][3];
- Vector dm_r1[4][4];
- Vector dm_r0[4][4];
- Tensor pi1,pi0;
- Tensor d;
- Tensor dinv;
- Vector xx;
- double totalign=0., s, tmp1, err;
- unsigned i,j,k,l,ii,ll,jj,mm,n,nn,iii;
- bool verbose=false;
-
- vector<int> alignmap; // on the fly map done for optimization
-
- unsigned natoms=p0.size();
-
-
- // calculate coms
-
- for(i=0;i<natoms;i++){
- if (align[i]>0.){
- alignmap.push_back(i);
- totalign+=align[i];
- }
- if (align[i]<0.){cerr<<"FOUND ALIGNMENT WEIGHT NEGATIVE!"<<endl;exit(0);};
-
- }
-
-
- // later will be implemented something for optimizing this piece of crap
-
- com0_is_removed=false;
- com1_is_removed=false;
-
- bool do_center=true; // keep it for legacy code compatibility
-
- if(com0_is_removed==false){
-
- xx.zero();
-
- if(do_center) {// if you dont need to center no prob...
- for(i=0;i<alignmap.size();i++){
- xx+=p0[alignmap[i]]*align[alignmap[i]];
- }
- xx/=(totalign);
- }
-
- com0=xx;
-
- if (p0reset.empty()){p0reset.resize(natoms);}
- for(i=0;i<natoms;i++){
- p0reset[i]=p0[i]-xx;
- }
- com0_is_removed=true;
-
- if (verbose){
- log->printf("P0 RESET\n");
- for(i=0;i<natoms;i++){
- log->printf("ATOM %6u C ALA 1 %8.3f%8.3f%8.3f 1.00 1.00\n",i+1,p0reset[i][0]/myscale,p0reset[i][1]/myscale,p0reset[i][2]/myscale);
- }
- log->printf("END\n");
- }
-
- }
-
- if(com1_is_removed==false){
-
- xx.zero();
-
- if(do_center) {// if you dont need to center no prob...
- for(i=0;i<alignmap.size();i++){
- xx+=p1[alignmap[i]]*align[alignmap[i]];
- }
- xx/=(totalign);
- }
-
- com1=xx;
-
- if (p1reset.empty()){p1reset.resize(natoms);}
-
- for(i=0;i<natoms;i++){
- p1reset[i]=p1[i]-xx;
- }
- com1_is_removed=true;
-
- if(verbose){
- log->printf("P1 RESET\n");
- for(i=0;i<natoms;i++){
- log->printf("ATOM %6u C ALA 1 %8.3f%8.3f%8.3f 1.00 1.00\n",i+1,p1reset[i][0]/myscale,p1reset[i][1]/myscale,p1reset[i][2]/myscale);
- }
- log->printf("END\n");
- }
-
- }
-
- bool fake=false;
- if(fake){
- // case of trivial alignment
- // set rotmat
- rotmat0on1=Tensor::identity();
- if (p0reset.size()==0){p0reset.resize(natoms);}
- if (p1reset.size()==0){p1reset.resize(natoms);}
-
- derrdp0.resize(natoms);
- derrdp1.resize(natoms);
- dmatdp0.resize(3*3*3*natoms);for(i=0;i<dmatdp0.size();i++)dmatdp0[i]=0.;
- dmatdp1.resize(3*3*3*natoms);for(i=0;i<dmatdp1.size();i++)dmatdp1[i]=0.;
-
- err=0.;
- for(i=0;i<natoms;i++){
- if(align[i]>0.)err+=align[i]*modulo2(p0reset[i]-p1reset[i]);
- }
-
- return 0.;
- }
- //
- // CLEAN M MATRIX
-
- m=0.;
-
- // ASSIGN MATRIX ELEMENTS USING ONLY THE ATOMS INVOLVED IN ALIGNMENT
-
- for(i=0;i<alignmap.size();i++){
-
- k=alignmap[i];
- tmp1=sqrt(align[k]/totalign);
-
- // adopt scaled coordinates
-
- rr1=p1reset[k]*tmp1;
- rr0=p0reset[k]*tmp1;
-
- rrsq=modulo2(rr0)+modulo2(rr1);
-
- m[0][0] += rrsq+2.*(-rr0[0]*rr1[0]-rr0[1]*rr1[1]-rr0[2]*rr1[2]);
- m[1][1] += rrsq+2.*(-rr0[0]*rr1[0]+rr0[1]*rr1[1]+rr0[2]*rr1[2]);
- m[2][2] += rrsq+2.*(+rr0[0]*rr1[0]-rr0[1]*rr1[1]+rr0[2]*rr1[2]);
- m[3][3] += rrsq+2.*(+rr0[0]*rr1[0]+rr0[1]*rr1[1]-rr0[2]*rr1[2]);
- m[0][1] += 2.*(-rr0[1]*rr1[2]+rr0[2]*rr1[1]);
- m[0][2] += 2.*( rr0[0]*rr1[2]-rr0[2]*rr1[0]);
- m[0][3] += 2.*(-rr0[0]*rr1[1]+rr0[1]*rr1[0]);
- m[1][2] -= 2.*( rr0[0]*rr1[1]+rr0[1]*rr1[0]);
- m[1][3] -= 2.*( rr0[0]*rr1[2]+rr0[2]*rr1[0]);
- m[2][3] -= 2.*( rr0[1]*rr1[2]+rr0[2]*rr1[1]);
-
- };
- m[1][0] = m[0][1];
- m[2][0] = m[0][2];
- m[2][1] = m[1][2];
- m[3][0] = m[0][3];
- m[3][1] = m[1][3];
- m[3][2] = m[2][3];
-
- // diagonalize the 4x4 matrix
-
- vector<double> eigenvals;
- Matrix<double> eigenvecs;
-
- int diagerror=diagMat(m, eigenvals, eigenvecs );
-
- if (diagerror!=0){cerr<<"DIAGONALIZATION FAILED WITH ERROR CODE "<<diagerror<<endl;exit(0);}
-
- s=1.0;
- if(eigenvecs(0,0)<0.)s=-1.;//correct for negative values (?)
- // eigenvecs are in rows!!
-
- q[0]=s*eigenvecs(0,0);
- q[1]=s*eigenvecs(0,1);
- q[2]=s*eigenvecs(0,2);
- q[3]=s*eigenvecs(0,3);
- err=eigenvals[0];
-
- //log->printf(" ERR: %20.10f \n",err);
-
- if(verbose){
- log->printf(" ERR: %f \n",err);
- for (i=0;i<4;i++){
- log->printf(" EIGENVALS: %f \n",eigenvals[i]);
- }
- }
-
- if(abs(eigenvals[0]-eigenvals[1])<1.e-8){
- cerr<<"DIAGONALIZATION: NON UNIQUE SOLUTION"<<endl;exit(0);
- }
-
- /*
- * the ROTATION matrix
- */
-
- d[0][0]=q[0]*q[0]+q[1]*q[1]-q[2]*q[2]-q[3]*q[3] ;
- d[1][0]=2.0*(q[1]*q[2]-q[0]*q[3]);
- d[2][0]=2.0*(q[1]*q[3]+q[0]*q[2]);
- d[0][1]=2.0*(q[1]*q[2]+q[0]*q[3]);
- d[1][1]=q[0]*q[0]+q[2]*q[2]-q[1]*q[1]-q[3]*q[3];
- d[2][1]=2.0*(q[2]*q[3]-q[0]*q[1]);
- d[0][2]=2.0*(q[1]*q[3]-q[0]*q[2]);
- d[1][2]=2.0*(q[2]*q[3]+q[0]*q[1]);
- d[2][2]=q[0]*q[0]+q[3]*q[3]-q[1]*q[1]-q[2]*q[2];
-
- /*
- * first derivative in perturbation theory : derivative of the rotation matrix respect to the
- * quternion vectors
- */
-
- dddq[0][0][0]= 2.0*q[0];
- dddq[1][0][0]=-2.0*q[3];
- dddq[2][0][0]= 2.0*q[2];
- dddq[0][1][0]= 2.0*q[3];
- dddq[1][1][0]= 2.0*q[0];
- dddq[2][1][0]=-2.0*q[1];
- dddq[0][2][0]=-2.0*q[2];
- dddq[1][2][0]= 2.0*q[1];
- dddq[2][2][0]= 2.0*q[0];
-
- dddq[0][0][1]= 2.0*q[1];
- dddq[1][0][1]= 2.0*q[2];
- dddq[2][0][1]= 2.0*q[3];
- dddq[0][1][1]= 2.0*q[2];
- dddq[1][1][1]=-2.0*q[1];
- dddq[2][1][1]=-2.0*q[0];
- dddq[0][2][1]= 2.0*q[3];
- dddq[1][2][1]= 2.0*q[0];
- dddq[2][2][1]=-2.0*q[1];
-
- dddq[0][0][2]=-2.0*q[2];
- dddq[1][0][2]= 2.0*q[1];
- dddq[2][0][2]= 2.0*q[0];
- dddq[0][1][2]= 2.0*q[1];
- dddq[1][1][2]= 2.0*q[2];
- dddq[2][1][2]= 2.0*q[3];
- dddq[0][2][2]=-2.0*q[0];
- dddq[1][2][2]= 2.0*q[3];
- dddq[2][2][2]=-2.0*q[2];
-
- dddq[0][0][3]=-2.0*q[3];
- dddq[1][0][3]=-2.0*q[0];
- dddq[2][0][3]= 2.0*q[1];
- dddq[0][1][3]= 2.0*q[0];
- dddq[1][1][3]=-2.0*q[3];
- dddq[2][1][3]= 2.0*q[2];
- dddq[0][2][3]= 2.0*q[1];
- dddq[1][2][3]= 2.0*q[2];
- dddq[2][2][3]= 2.0*q[3];
-
- /*
- * Build gamma 3x3x3 matrix
- */
- for(i=0;i<3;i++){ //direction
- for(j=0;j<3;j++){ //direction
- for(k=0;k<3;k++){ //eigenvector number
- gamma[i][j][k]=0.0;
- for(l=0;l<4;l++){ //components of each eigenvector in pert. series
- if(abs(eigenvals[0]-eigenvals[k+1])<1.e-8){
- log->printf(" FOUND DEGENERACY IN RMSD_ESS ROUTINE \n");
- log->printf(" I'm DYING....\n");
- log->printf(" COPYING STACK HERE \n");
- log->printf(" P0\n");
- for(ll=0;ll<natoms;ll++)log->printf(" %f %f %f \n",p0reset[ll][0],p0reset[ll][1],p0reset[ll][2]);
- log->printf(" P1\n");
- for(ll=0;ll<natoms;ll++)log->printf(" %f %f %f \n",p1reset[ll][0],p1reset[ll][1],p1reset[ll][2]);
- exit(0);
- }
- else{
- gamma[i][j][k] += dddq[i][j][l]*eigenvecs(k+1,l)/(eigenvals[0]-eigenvals[k+1]);
- }
- }
- //log->printf("GAMMA %2d %2d %2d V %12.6f\n",i,j,k,gamma[i][j][k]);
- }
- }
- }
-
- // allocate various arrays
-
- dmatdp1.resize(3*3*3*natoms);
- for(i=0;i<dmatdp1.size();i++)dmatdp1[i]=0.;
- dmatdp0.resize(3*3*3*natoms);
- for(i=0;i<dmatdp0.size();i++)dmatdp0[i]=0.;
-
- vector<double> dd_dr_temp;dd_dr_temp.resize(natoms);
-
- vector<Vector> derr_dr1;
- derr_dr1.resize(natoms);
- vector<Vector> derr_dr0;
- derr_dr0.resize(natoms);
- vector<Vector> array_3_n;
- array_3_n.resize(natoms);
-
-
- /*
- * Table of Derivative of the quaternion matrix respect to atom position: needed only if simple
- * alignment is required and no correction respect to the rotation matrix is wanted
- */
-
- for(iii=0;iii<alignmap.size();iii++){
-
- i=alignmap[iii];
- tmp1=sqrt(align[i]/totalign);
-
- // once again: derivative respect to scaled distance
-
- rr1=2.*p1reset[i]*tmp1;
- rr0=2.*p0reset[i]*tmp1;
-
-
- dm_r1 [0][0][0]=(rr1[0]-rr0[0]);
- dm_r1 [0][0][1]=(rr1[1]-rr0[1]);
- dm_r1 [0][0][2]=(rr1[2]-rr0[2]);
-
- dm_r1 [0][1][0]=0.;
- dm_r1 [0][1][1]= rr0[2];
- dm_r1 [0][1][2]=-rr0[1];
-
- dm_r1 [0][2][0]=-rr0[2];
- dm_r1 [0][2][1]= 0.;
- dm_r1 [0][2][2]= rr0[0];
-
- dm_r1 [0][3][0]= rr0[1];
- dm_r1 [0][3][1]=-rr0[0];
- dm_r1 [0][3][2]= 0.;
-
- dm_r1 [1][1][0]=(rr1[0]-rr0[0]);
- dm_r1 [1][1][1]=(rr1[1]+rr0[1]);
- dm_r1 [1][1][2]=(rr1[2]+rr0[2]);
-
- dm_r1 [1][2][0]=-rr0[1];
- dm_r1 [1][2][1]=-rr0[0];
- dm_r1 [1][2][2]= 0.;
-
- dm_r1 [1][3][0]=-rr0[2];
- dm_r1 [1][3][1]= 0.;
- dm_r1 [1][3][2]=-rr0[0];
-
- dm_r1 [2][2][0]=(rr1[0]+rr0[0]);
- dm_r1 [2][2][1]=(rr1[1]-rr0[1]);
- dm_r1 [2][2][2]=(rr1[2]+rr0[2]);
-
- dm_r1 [2][3][0]=0.;
- dm_r1 [2][3][1]=-rr0[2];
- dm_r1 [2][3][2]=-rr0[1];
-
- dm_r1 [3][3][0]=(rr1[0]+rr0[0]);
- dm_r1 [3][3][1]=(rr1[1]+rr0[1]);
- dm_r1 [3][3][2]=(rr1[2]-rr0[2]);
- /*
- derivative respec to to the other vector
- */
- dm_r0 [0][0][0]=-(rr1[0]-rr0[0]);
- dm_r0 [0][0][1]=-(rr1[1]-rr0[1]);
- dm_r0 [0][0][2]=-(rr1[2]-rr0[2]);
-
- dm_r0 [0][1][0]=0. ;
- dm_r0 [0][1][1]=-rr1[2];
- dm_r0 [0][1][2]=rr1[1];
-
- dm_r0 [0][2][0]= rr1[2];
- dm_r0 [0][2][1]= 0.;
- dm_r0 [0][2][2]=-rr1[0];
-
- dm_r0 [0][3][0]=-rr1[1] ;
- dm_r0 [0][3][1]= rr1[0];
- dm_r0 [0][3][2]= 0.;
-
- dm_r0 [1][1][0]=-(rr1[0]-rr0[0]);
- dm_r0 [1][1][1]=(rr1[1]+rr0[1]);
- dm_r0 [1][1][2]=(rr1[2]+rr0[2]);
-
- dm_r0 [1][2][0]=-rr1[1];
- dm_r0 [1][2][1]=-rr1[0];
- dm_r0 [1][2][2]= 0.;
-
- dm_r0 [1][3][0]=-rr1[2];
- dm_r0 [1][3][1]= 0.;
- dm_r0 [1][3][2]=-rr1[0];
-
- dm_r0 [2][2][0]=(rr1[0]+rr0[0]);
- dm_r0 [2][2][1]=-(rr1[1]-rr0[1]);
- dm_r0 [2][2][2]=(rr1[2]+rr0[2]);
-
- dm_r0 [2][3][0]=0.;
- dm_r0 [2][3][1]=-rr1[2];
- dm_r0 [2][3][2]=-rr1[1];
-
- dm_r0 [3][3][0]=(rr1[0]+rr0[0]);
- dm_r0 [3][3][1]=(rr1[1]+rr0[1]);
- dm_r0 [3][3][2]=-(rr1[2]-rr0[2]);
- /*
- * write the diagonal
- */
-
- dm_r1[1][0]=dm_r1[0][1];
- dm_r1[2][0]=dm_r1[0][2];
- dm_r1[3][0]=dm_r1[0][3];
- dm_r1[2][1]=dm_r1[1][2];
- dm_r1[3][1]=dm_r1[1][3];
- dm_r1[3][2]=dm_r1[2][3];
-
- dm_r0[1][0]=dm_r0[0][1];
- dm_r0[2][0]=dm_r0[0][2];
- dm_r0[3][0]=dm_r0[0][3];
- dm_r0[2][1]=dm_r0[1][2];
- dm_r0[3][1]=dm_r0[1][3];
- dm_r0[3][2]=dm_r0[2][3];
-
-
- //log->printf("DMDR0 ALIGN %f AT %d VAL %f\n",align[i],i,dm_r0[0][0][j]);
-
-
- /*
- * pi matrix : coefficents in per theory
- */
-
- pi0.zero();
- pi1.zero();
- derr_dr1[i].zero();
- derr_dr0[i].zero();
-
- for(k=0;k<4;k++){
- for(l=0;l<4;l++){
- derr_dr1[i]+=(q[k]*q[l])*dm_r1[l][k];
- derr_dr0[i]+=(q[k]*q[l])*dm_r0[l][k];
- for(mm=0;mm<3;mm++)for(j=0;j<3;j++){
- pi0[mm][j]+=eigenvecs(mm+1,k)*dm_r0[l][k][j]*q[l];
- pi1[mm][j]+=eigenvecs(mm+1,k)*dm_r1[l][k][j]*q[l];
- };
- };
- };
-/*
- derr_dr1[i]/=totalign;
- derr_dr0[i]/=totalign;
-
-
-*/
-
- for(j=0;j<3;j++){
- for (k=0;k<3;k++){
- for(l=0;l<3;l++){
- int ind=j*3*3*natoms+k*3*natoms+l*natoms+i;
- dmatdp0[ind]=0.;
- dmatdp1[ind]=0.;
- for(ii=0;ii<3;ii++){
- dmatdp1[ind]+=gamma[j][k][ii]*pi1[ii][l];
- dmatdp0[ind]+=gamma[j][k][ii]*pi0[ii][l];
- }
-
- }
-
- }
-
- }
- }
-
-
-
-
- // end of the calculation of the derivative of the rotation matrix
-
- /*
- * Now correct for center of mass: only if needed
- *
- */
-
- bool comcorr_r1=true;
-
- if(comcorr_r1){
- for(k=0;k<alignmap.size();k++){
- i=alignmap[k];
- tmp1=sqrt(align[i]/totalign);
- array_3_n[i]=tmp1*derr_dr1[i];
- if(do_center){
- for(jj=0;jj<alignmap.size();jj++){
- j=alignmap[jj];
- array_3_n[i]-=tmp1*(align[j]/totalign)*derr_dr1[j];
- }
- }
- }
- for(k=0;k<alignmap.size();k++){
- i=alignmap[k];
- derr_dr1[i]=array_3_n[i];
- }
- }
-
-
- bool do_comcorr_r0=true;
- //
- // correction for r0 frame
- //
- if(do_comcorr_r0){
- for(k=0;k<alignmap.size();k++){
- i=alignmap[k];
- tmp1=sqrt(align[i]/totalign);
- array_3_n[i]=tmp1*derr_dr0[i];
- if(do_center){
- for(jj=0;jj<alignmap.size();jj++){
- j=alignmap[jj];
- array_3_n[i]-=tmp1*(align[j]/totalign)*derr_dr0[j];
- }
- }
- }
- for(k=0;k<alignmap.size();k++){
- i=alignmap[k];
- derr_dr0[i]=array_3_n[i];
- }
- }
-
-
- bool do_der_r1=true;
- bool do_der_r0=true;
- bool do_der_rotmat=true;
-
- if(do_der_r1 && do_der_rotmat){
- for(i=0;i<3;i++){
- for(j=0;j<3;j++){
- for(k=0;k<3;k++){
- for(ll=0;ll<alignmap.size();ll++){
- l=alignmap[ll];
- int ind=i*3*3*natoms+j*3*natoms+k*natoms+l;
- tmp1=sqrt(align[l]/totalign);
- dd_dr_temp[l]=tmp1*dmatdp1[ind];
- if(do_center){
- for(nn=0;nn<alignmap.size();nn++){
- n=alignmap[nn];
- dd_dr_temp[l]-=dmatdp1[ind-l+n]*tmp1*align[n]/totalign;
- }
- }
-
- }
- for(ll=0;ll<alignmap.size();ll++){
- l=alignmap[ll];
- int ind=i*3*3*natoms+j*3*natoms+k*natoms+l;
- dmatdp1[ind]=dd_dr_temp[l];
- }
-
- }
- }
- }
-
- }
-
- if(do_der_r0 && do_der_rotmat){
- for(i=0;i<3;i++){
- for(j=0;j<3;j++){
- for(k=0;k<3;k++){
- for(ll=0;ll<alignmap.size();ll++){
- l=alignmap[ll];
- int ind=i*3*3*natoms+j*3*natoms+k*natoms+l;
- tmp1=sqrt(align[l]/totalign);
- dd_dr_temp[l]=tmp1*dmatdp0[ind];
- if(do_center){
- for(nn=0;nn<alignmap.size();nn++){
- n=alignmap[nn];
- dd_dr_temp[l]-=dmatdp0[ind-l+n]*tmp1*align[n]/totalign;
- }
- }
- }
- for(ll=0;ll<alignmap.size();ll++){
- l=alignmap[ll];
- int ind=i*3*3*natoms+j*3*natoms+k*natoms+l;
- dmatdp0[ind]=dd_dr_temp[l];
- }
- }
- }
- }
- }
-
-
- bool do_p1rotated=true;
- if (do_p1rotated){
- // resize if not allocated
-
- if(p1.size()!=p1rotated.size())p1rotated.resize(p1.size());
-
-// exit(0);
-
- for(i=0;i<natoms;i++) p1rotated[i]=matmul(d,p1reset[i]);
-
- // reallocate difference vectors
- if(p1.size()!=diff1on0.size())diff1on0.resize(p1.size());
- for(i=0;i<natoms;i++){
- diff1on0[i]=p1rotated[i]-p0reset[i];
- }
-
- if(verbose){
- log->printf("P1-RESET-AND-ROTATED\n");
- for(i=0;i<natoms;i++){
- log->printf("ATOM %6u C ALA 2 %8.3f%8.3f%8.3f 1.00 1.00\n",i+1,p1rotated[i][0]/myscale,p1rotated[i][1]/myscale,p1rotated[i][2]/myscale);
- }
- log->printf("END\n");
- log->printf("P0-RESET\n");
- for(i=0;i<natoms;i++){
- log->printf("ATOM %6u C ALA 2 %8.3f%8.3f%8.3f 1.00 1.00\n",i+1,p0reset[i][0]/myscale,p0reset[i][1]/myscale,p0reset[i][2]/myscale);
- }
- log->printf("END\n");
- }
-
- }
-
-
-
- dinv=inverse(d);
-
- bool do_p0rotated=true;
- if (do_p0rotated){
- if(p0.size()!=p0rotated.size())p0rotated.resize(p0.size());
- for(i=0;i<natoms;i++) p0rotated[i]=matmul(dinv,p0reset[i]);
- if(p1.size()!=diff0on1.size())diff0on1.resize(p1.size());
- for(i=0;i<natoms;i++) diff0on1[i]=p0rotated[i]-p1reset[i];
- if(verbose){
- log->printf("P0-RESET AND INVERSE ROTATED\n");
- for(i=0;i<natoms;i++){
- log->printf("ATOM %6u C ALA 1 %8.3f%8.3f%8.3f 1.00 1.00\n",i+1,p0rotated[i][0]/myscale,p0rotated[i][1]/myscale,p0rotated[i][2]/myscale);
- }
- log->printf("END\n");
- log->printf("P1-RESET\n");
- for(i=0;i<natoms;i++){
- log->printf("ATOM %6u C ALA 2 %8.3f%8.3f%8.3f 1.00 1.00\n",i+1,p1reset[i][0]/myscale,p1reset[i][1]/myscale,p1reset[i][2]/myscale);
- }
- log->printf("END\n");
- }
- }
- // copy on the official vectors:
- rotmat0on1=d;
- rotmat1on0=dinv;
- derrdp0.resize(natoms);
- derrdp0=derr_dr0;
- derrdp1.resize(natoms);
- derrdp1=derr_dr1;
-
- // now rescale accordingly for rmsd instead of msd
- if(rmsd){
- err=sqrt(err);
- double tmp=0.5/err;
- for(ii=0;ii<alignmap.size();ii++){
- i=alignmap[ii];
- derrdp0[i]*=tmp;
- derrdp1[i]*=tmp;
- }
-
- }
-
- return err;
-
-}
-void Kearsley::assignP1(const std::vector<Vector> & p1) {
- this->p1=p1;
- com1_is_removed=false;
-}
-void Kearsley::assignP0(const std::vector<Vector> & p0) {
- this->p0=p0;
- com0_is_removed=false;
-}
-
-void Kearsley::assignAlign(const std::vector<double> & align) {
- this->align=align;
-}
-
-void Kearsley::finiteDifferenceInterface(bool rmsd){
-log->printf("Entering rmsd finite difference test system for kearsley\n");
-log->printf("-------------------------------------------\n");
-log->printf("TEST1: derivative of the value (derr_dr0/derr_dr1)\n");
-//// test 1
-unsigned i,j,l,m;
-double step=1.e-6,olderr,delta;
-// messing up a bit with align weights
-double delta1;
-vector<double> align1;
-align1.resize(p0.size());
-Random rnd;
-for (i=0;i<p0.size();i++){
- // draw a random number
- delta=rnd.RandU01();
- delta1=rnd.RandU01();
- if(delta>delta1){
- //if(delta>0.3){
- align1[i]=delta;
- }else{align1[i]=0.;};
- // log->printf("ALIGN %d IS %8.3f\n",i,align1[i]);
-}
-assignAlign(align1);
-//// get initial value of the error and derivative of it
-olderr=calculate(rmsd);
-log->printf("INITIAL ERROR VALUE: %e\n",olderr);
-// store the matrix
-Tensor old_rotmat0on1=rotmat0on1;
-
-//// get initial value of the error and derivative of it
-
-log->printf("TESTING: derrdp1 \n");
-for(unsigned j=0;j<3;j++){
- for(unsigned i=0;i<derrdp1.size();i++){
- // random displacement
- delta=(rnd.RandU01()-0.5)*2*step;
- p1[i][j]+=delta;
- com1_is_removed=false; // this is required whenever the assignment is not done with the methods
- com0_is_removed=false; // this is required whenever the assignment is not done with the methods
- err=calculate(rmsd);
- //log->printf("INITIAL ERROR VALUE: %e NEW ERROR %e DELTA %e ELEM %d %d \n",olderr,err,delta,i,j );
- p1[i][j]-=delta;
- switch(j){
- case 0:
- log->printf("TESTING: X %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",i,derrdp1[i][j],(err-olderr)/delta,derrdp1[i][j]-(err-olderr)/delta,align[i]);break;
- case 1:
- log->printf("TESTING: Y %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",i,derrdp1[i][j],(err-olderr)/delta,derrdp1[i][j]-(err-olderr)/delta,align[i]);break;
- case 2:
- log->printf("TESTING: Z %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",i,derrdp1[i][j],(err-olderr)/delta,derrdp1[i][j]-(err-olderr)/delta,align[i]);break;
-
- }
- }
-}
-//exit(0);
-log->printf("TESTING: derrdp0 \n");
-for(unsigned j=0;j<3;j++){
- for(unsigned i=0;i<derrdp0.size();i++){
- // random displacement
- delta=(rnd.RandU01()-0.5)*2*step;
- p0[i][j]+=delta;
- com0_is_removed=false; // this is required whenever the assignment is not done with the methods
- com1_is_removed=false; // this is required whenever the assignment is not done with the methods
-
- err=calculate(rmsd);
- p0[i][j]-=delta;
- switch(j){
- case 0:
- log->printf("TESTING: X %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",i,derrdp0[i][j],(err-olderr)/delta,derrdp0[i][j]-(err-olderr)/delta,align[i]);break;
- case 1:
- log->printf("TESTING: Y %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",i,derrdp0[i][j],(err-olderr)/delta,derrdp0[i][j]-(err-olderr)/delta,align[i]);break;
- case 2:
- log->printf("TESTING: Z %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",i,derrdp0[i][j],(err-olderr)/delta,derrdp0[i][j]-(err-olderr)/delta,align[i]);break;
- }
- }
-}
-
-log->printf("TESTING: dmatdp0 \n");
-for(l=0;l<3;l++){
- for(m=0;m<3;m++){
- for(j=0;j<3;j++){
- for(i=0;i<p0.size();i++){
- // random displacement
- delta=(rnd.RandU01()-0.5)*2*step;
- p0[i][j]+=delta;
- com0_is_removed=false;
- com1_is_removed=false;
- calculate(rmsd);
- p0[i][j]-=delta;
- int ind=l*3*3*p0.size()+m*3*p0.size()+j*p0.size()+i;
- switch(j){
- case 0:
- log->printf("TESTING: DMATDP0 [ %u ][ %u ]: X %u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",l,m,i,dmatdp0[ind],(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,dmatdp0[ind]-(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,align[i]);break;
-
- case 1:
- log->printf("TESTING: DMATDP0 [ %u ][ %u ]: Y %u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",l,m,i,dmatdp0[ind],(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,dmatdp0[ind]-(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,align[i]);break;
-
- case 2:
- log->printf("TESTING: DMATDP0 [ %u ][ %u ]: Z %u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",l,m,i,dmatdp0[ind],(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,dmatdp0[ind]-(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,align[i]);break;
-
- }
- }
- }
- }
-}
-log->printf("TESTING: dmatdp1 \n");
-for(l=0;l<3;l++){
- for(m=0;m<3;m++){
- for(j=0;j<3;j++){
- for(i=0;i<p1.size();i++){
- // random displacement
- delta=(rnd.RandU01()-0.5)*2*step;
- p1[i][j]+=delta;
- com0_is_removed=false;
- com1_is_removed=false;
- calculate(rmsd);
- p1[i][j]-=delta;
- int ind=l*3*3*p1.size()+m*3*p1.size()+j*p1.size()+i;
- switch(j){
-
- case 0:
- log->printf("TESTING: DMATDP1 [ %u ][ %u ]: X %u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",l,m,i,dmatdp1[ind],(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,dmatdp1[ind]-(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,align[i]);break;
-
- case 1:
- log->printf("TESTING: DMATDP1 [ %u ][ %u ]: Y %u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",l,m,i,dmatdp1[ind],(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,dmatdp1[ind]-(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,align[i]);break;
-
- case 2:
- log->printf("TESTING: DMATDP1 [ %u ][ %u ]: Z %u ANAL %18.9f NUMER %18.9f DELTA %18.9f ALIGN %6.2f\n",l,m,i,dmatdp1[ind],(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,dmatdp1[ind]-(rotmat0on1[l][m]- old_rotmat0on1[l][m])/delta,align[i]);break;
-
- }
- }
- }
- }
-}
-
- exit(0);
-}
-}
diff --git a/src/tools/Kearsley.h b/src/tools/Kearsley.h
deleted file mode 100644
index 1a3de1f1d827ecdcc9b555c9e38994f78ba9c1f0..0000000000000000000000000000000000000000
--- a/src/tools/Kearsley.h
+++ /dev/null
@@ -1,239 +0,0 @@
-/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2011-2016 The plumed team
- (see the PEOPLE file at the root of the distribution for a list of names)
-
- See http://www.plumed.org for more information.
-
- This file is part of plumed, version 2.
-
- plumed is free software: you can redistribute it and/or modify
- it under the terms of the GNU Lesser General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- plumed is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU Lesser General Public License for more details.
-
- You should have received a copy of the GNU Lesser General Public License
- along with plumed. If not, see <http://www.gnu.org/licenses/>.
-+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#ifndef __PLUMED_tools_Kearsley_h
-#define __PLUMED_tools_Kearsley_h
-
-#include "Vector.h"
-#include "Tensor.h"
-#include <vector>
-
-namespace PLMD{
-
-class Log;
-
-/*! A class that implements Kearsley's calculation
- which is optimal alignment via quaternion and
- analytical derivatives via perturbation theory
-
-In Kearsley algorithm (see, S. K. Kearsley, Acta Crystallogr., Sect. A: Found. Crystallogr. 45, 208 1989 ),
-here adapted to included the COM reset,
-one first calculates the COM reset position respect to frame \f$ \{x_0,y_0,z_0\} \f$ (running frame),
-being \f$ w_{tot}^{al}=\sum_i w_{al}^i \f$
-
-\f{eqnarray}
-\tilde x_0^i=x_0^i-\sum_i \frac{w_{al}^i}{w_{tot}^{al}} x_0^i\\
-\tilde y_0^i=y_0^i-\sum_i \frac{w_{al}^i}{w_{tot}^{al}} y_0^i\\
-\tilde z_0^i=z_0^i-\sum_i \frac{w_{al}^i}{w_{tot}^{al}} z_0^i
-\f}
-
-and the same is done with the reference one \f$ \{x_1,y_1,z_1\} \f$
-\f{eqnarray}
-\tilde x_1^i=x_1^i-\sum_i \frac{w_{al}^i}{w_{tot}^{al}} x_1^i\\
-\tilde y_1^i=y_1^i-\sum_i \frac{w_{al}^i}{w_{tot}^{al}} y_1^i\\
-\tilde z_1^i=z_1^i-\sum_i \frac{w_{al}^i}{w_{tot}^{al}} z_1^i
-\f}
-
-Then one can build the \f$ \{x_p,y_p,z_p\} \f$ and \f$ \{x_m,y_m,z_m\} \f$
-vectors of weighted summation and differences:
-\f{eqnarray}
-x_m^i=w_{al}^i(\tilde x_0^i-\tilde x_1^i)\\
-y_m^i=w_{al}^i(\tilde y_0^i-\tilde y_1^i)\\
-z_m^i=w_{al}^i(\tilde z_0^i-\tilde z_1^i)
-\f}
-
-\f{eqnarray}
-x_p^i=w_{al}^i(x_0^i+x_1^i)\\
-y_p^i=w_{al}^i(y_0^i+y_1^i)\\
-z_p^i=w_{al}^i(z_0^i+z_1^i)
-\f}
-
-
-Then one build the COM-resetted matrix
-
-\f{displaymath}
-\mathbf{M}=\left[
-\begin{array}{cccc}
-\sum ( {x}_{m}^{2}+{y}_{m}^{2}+{z}_{m}^{2}) &
- \sum (y_{p}z_{m} -y_{m}z_{p}) &
- \sum ( x_{m}z_{p} -x_{p}z_{m}) &
- \sum (x_{p}y_{m}-x_{m}y_{p} ) \\
- \sum ( y_{p}z_{m} -y_{m}z_{p}) &
-\sum ( {x}_{m}^{2}+{y}_{p}^{2}+{z}_{p}^{2}) &
-\sum ( x_{m}y_{m} -x_{p}y_{p} ) &
- \sum (x_{m}z_{m}-x_{p}z_{p} ) \\
- \sum (x_m z_p - x_p z_m ) &
-\sum ( x_m y_m -x_p y_p) &
-\sum ( {x}_{p}^{2}+{y}_{m}^{2}+{z}_{p}^{2}) &
-\sum ( y_m z_m -y_p z_p) \\
- \sum (x_p y_m -x_m y_p ) &
-\sum (x_m z_m - x_p z_p ) &
-\sum (y_m z_m- y_p z_p ) &
-\sum ( {x}_{p}^{2}+{y}_{p}^{2}+{z}_{m}^{2}) \\
-\end{array}
-\right]
-\f}
-
-by diagonalizing one obtains the mean square deviation by using the lowest eigenvalue \f$ \lambda_0 \f$
-\f{equation}
-MSD= \frac{\lambda_{0}}{w_{tot}^{al}}
-\f}
-
-The rotation matrix is obtained from the eigenvector corresponding to \f$ \lambda_0 \f$ eigenvalue
-having components \f$ q_1, q_2, q_3, q_4 \f$
-
-\f{displaymath}
-\mathbf{R}=\left[
-\begin{array}{ccc}
-q_1 ^2 + q_2 ^2 - q_3 ^2 - q_4^2 &
-2(q_2 q_3 + q_1 q_4) &
-2(q_1 q_4 -q_1 q_3 )\\
-2(q_2 q_3 - q_1 q_4) &
-q_1 ^2 +q_3 ^2 -q_2 ^2 -q_4^2 &
-2(q_3 q_4 - q_1 q_2)\\
-2( q_2 q_4 + q_1 q_3) &
-2( q_3 q_4 - q_1 q_2) &
-q_1^2 +q_4 ^2 - q_2^2 - q_3 ^2 \\
-\end{array}
-\right]
-\f}
-
-by using the perturbation theory one can retrieve the various derivatives:
-
-In derivative calculation we exploited the classical Perturbation Theory up to the first order.
-In extensive manner, we introduce a perturbation over \f$\lambda_{0}\f$ correlated with
-a pertubation of the states \f$\vert q_{0}\rangle \f$ (in bra-ket notation):
-\f{displaymath}
-[\mathbf{M}+d\mathbf{M}][\vert q_{0}\rangle + \vert dq_{0}\rangle ]=
-[\lambda_{0}+d\lambda_{0}][\vert q_{0}\rangle +\vert dq_{0}\rangle ]
-\f}
-Grouping the zero order we recollect the unperturbed equation(see before).
-To the first order:
-\f{displaymath}
-d\mathbf{M}q_{0}+\mathbf{M}\vert dq_{0}\rangle =d\lambda_{0}\vert q_{0}\rangle +\lambda_{0} \vert dq_{0}\rangle
-\f}
-Now we express \f$dq_{0}\f$ as linear combination of the other ortogonal eigenvectors:
-\f{displaymath}
-\vert dq_{0}\rangle =\sum_{j\neq0}c_{j}\vert q_{j}\rangle
-\f}
-thus we have
-\f{displaymath}
-d\mathbf{M}\vert q_{0}\rangle +\sum_{j\neq0}c_{j}\mathbf{M}\vert q_{j}\rangle=
-d\lambda_{0}\vert q_{0}\rangle+\lambda_{0}\sum_{j\neq0}c_{j}\vert q_{j}\rangle
-\f}
-projecting onto the \f$q_{0}\f$ state and deleting the projection onto \f$\vert dq_{0}\rangle\f$ beacuse
-of ortogonality:
-\f{displaymath}
-\langle q_{0}\vert d\mathbf{M}\vert q_{0}\rangle +\sum_{j\neq0}c_{j}\lambda_{j}\langle q_{0} \vert q_{j}\rangle=
-d\lambda_{0}\langle q_{0}\vert q_{0}\rangle+\lambda_{0}\sum_{j\neq0}c_{j}\langle q_{0}\vert q_{j}\rangle
-\f}
-we get
-\f{displaymath}
-\langle q_{0}\vert d\mathbf{M}\vert q_{0}\rangle=d\lambda_{0}
-\f}
-So, using simple chain rules:
-\f{displaymath}
-\langle q_{0}\vert \frac{d\mathbf{M}}{dr_{k}^{\gamma}}\vert q_{0}\rangle
-dr_{k}^{\gamma}=d\lambda_{0}
-\f}
-where here we used the notation \f$r_{k}^{\gamma}\f$ to denote an arbitrary position which can be
-\f$\tilde x_0 ,\tilde y_0,\tilde z_0\f$ or \f$\tilde x_1 ,\tilde y_1,\tilde z_1\f$
-we get
-\f{displaymath}
-\langle q_{0}\vert \frac{d\mathbf{M}}{dr_{k}^{\gamma}}\vert q_{0}\rangle
-=\frac{d\lambda_{0}}{dr_{k}^{\gamma}}
-\f}
-
-The derivatives of the matrix \f$\frac{d\mathbf{M}}{dr_{k}^{\gamma}} \f$ can be readily obtained via the
-chain rule
-\f{displaymath}
-\frac{d\mathbf{M}}{dr_{k}^{\gamma}}=\sum_{\l}^{nat}\sum_{\alpha}^{x,y,z} \frac{d\mathbf{M}}{dP_{l}^{\alpha}}\frac{dP_{l}^{\alpha}}{dr_{k}^{\gamma}} +\\
-\frac{d\mathbf{M}}{dM_{l}^{\alpha}}\frac{dM_{l}^{\alpha}}{dr_{k}^{\gamma}}
-\f}
-
-where \f$ M_{l}^{\alpha} \f$ corresponds to \f$ x_m^{l},y_m^{l},z_m^{l} \f$ and
-\f$ P_{l}^{\alpha} \f$ corresponds to \f$ x_p^{l},y_p^{l},z_p^{l} \f$ according to the \f$ \alpha \f$ component.
-*/
-
-
-class Kearsley
-{
- /// general log reference that needs to be initialized when constructed
- Log* log;
- /// position of atoms (first frame. In md is the running frame)
- std::vector<Vector> p0;
- /// position of atoms (second frame. In md is the reference frame)
- std::vector<Vector> p1;
- /// alignment weight: the rmsd/msd that it provides is only based on this scalar
- std::vector<double> align;
-
- bool com0_is_removed;
- bool com1_is_removed;
-
-public:
- /// error: the distance between two frames (might be rmsd/msd. See below)
- double err;
- /// displacement: the vector that goes from the p0 onto p1
- std::vector<Vector> diff0on1;
- /// displacement: the vector that goes from the p1 onto p0 (via inverse rotation)
- std::vector<Vector> diff1on0;
-
- /// center of mass of p0
- Vector com0;
- /// center of mass of p1
- Vector com1;
- /// position resetted wrt coms p0
- std::vector<Vector> p0reset;
- /// position resetted wrt coms p1
- std::vector<Vector> p1reset;
- /// position rotated: p0
- std::vector<Vector> p0rotated;
- /// position rotated: p1
- std::vector<Vector> p1rotated;
- /// rotation matrices p0 on p1 and reverse (p1 over p0)
- Tensor rotmat0on1,rotmat1on0;
- /// derivatives: derivative of the error respect p0
- std::vector<Vector> derrdp0;
- /// derivatives: derivative of the error respect p1
- std::vector<Vector> derrdp1;
- /// derivative of the rotation matrix
- /// note the dimension 3x3 x 3 x N
- std::vector<double> dmatdp0;
- std::vector<double> dmatdp1;
-
- /// constructor: need the two structure, the alignment vector and the log reference
- Kearsley( const std::vector<Vector> &p0, const std::vector<Vector> &p1, const std::vector<double> &align , Log* &log);
- /// switch the assignment of the structure p0 (e.g. at each md step)
- void assignP0(const std::vector<Vector> & p0);
- /// derivatives: derivative of the error respect p1
- void assignP1(const std::vector<Vector> & p1);
- /// transfer the alignment vector
- void assignAlign(const std::vector<double> & align);
- /// finite differences of all the relevant quantities: takes a bool which decides if giving back rmsd or not (msd in this case)
- void finiteDifferenceInterface(bool rmsd);
- // this makes the real calculation: the rmsd bool decides wether doing rmsd or msd
- double calculate( bool rmsd );
-};
-
-}
-
-#endif
-
diff --git a/src/tools/OptimalAlignment.cpp b/src/tools/OptimalAlignment.cpp
deleted file mode 100644
index eae4aabf63060fe96af7366c633a63c20c12594d..0000000000000000000000000000000000000000
--- a/src/tools/OptimalAlignment.cpp
+++ /dev/null
@@ -1,399 +0,0 @@
-/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2011-2016 The plumed team
- (see the PEOPLE file at the root of the distribution for a list of names)
-
- See http://www.plumed.org for more information.
-
- This file is part of plumed, version 2.
-
- plumed is free software: you can redistribute it and/or modify
- it under the terms of the GNU Lesser General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- plumed is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU Lesser General Public License for more details.
-
- You should have received a copy of the GNU Lesser General Public License
- along with plumed. If not, see <http://www.gnu.org/licenses/>.
-+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#include "OptimalAlignment.h"
-#include "Kearsley.h"
-#include "Log.h"
-#include <cmath>
-#include <iostream>
-#include <cstdlib>
-#include "Random.h"
-
-using namespace std;
-namespace PLMD{
-
-OptimalAlignment::OptimalAlignment( const std::vector<double> & align, const std::vector<double> & displace, const std::vector<Vector> & p0, const std::vector<Vector> & p1 , Log* &log )
-:log(log){
-
- // kearsley init to null
- mykearsley=NULL;
- if (mykearsley==NULL) {
- mykearsley=new Kearsley(p0,p1,align,log);
- }
- // copy the structure into place
- assignP0(p0);
- assignP1(p1);
- assignAlign(align);
- assignDisplace(displace);
-
- // basic check
- if(p0.size() != p1.size()){
- (this->log)->printf("THE SIZE OF THE TWO FRAMES TO BE ALIGNED ARE DIFFERENT\n");
- }
- // fast behaviour: if all the alignment and displacement are 1.0 then go for fast
- fast=true;
- for (unsigned i=0;i<align.size();i++ ){
- if(align[i]!=displace[i] || align[i]!=1.0)fast=false;
- }
-
-}
-
-OptimalAlignment::~OptimalAlignment(){
- if (mykearsley!=NULL)delete mykearsley;
-}
-
-void OptimalAlignment::assignP0( const std::vector<Vector> & p0 ){
- this->p0=p0;
- if(mykearsley!=NULL){mykearsley->assignP0(p0);}else{cerr<<"kearsley is not initialized"<<endl; exit(0);}
-}
-
-void OptimalAlignment::assignP1( const std::vector<Vector> & p1 ){
- this->p1=p1;
- if(mykearsley!=NULL){mykearsley->assignP1(p1);}else{cerr<<"kearsley is not initialized"<<endl; exit(0);}
-}
-
-void OptimalAlignment::assignAlign( const std::vector<double> & align ){
- this->align=align;
- if(mykearsley!=NULL){mykearsley->assignAlign(align);}else{cerr<<"kearsley is not initialized"<<endl; exit(0);}
-}
-
-void OptimalAlignment::assignDisplace( const std::vector<double> & displace ){
- this->displace=displace;
-}
-
-
-double OptimalAlignment::calculate(bool squared, std::vector<Vector> & derivatives){
-
- bool rmsd=!squared ;
-
- double err;
-
- // at this point everything should be already in place for calculating the alignment (p1,p2,align)
- // here everything is done with kearsley algorithm. Extension to other optimal alignment algos is
- // possible here below with a switch
-
- err=mykearsley->calculate(rmsd); // this calculates the MSD: transform into RMSD
-
- // check findiff alignment
- //mykearsley->finiteDifferenceInterface(rmsd);
-
- if(fast){
- //log->printf("Doing fast: ERR %12.6f \n",err);
- derrdp0=mykearsley->derrdp0;
- derrdp1=mykearsley->derrdp1;
- derivatives=derrdp0;
- }else{
- /// TODO this interface really sucks since is strongly asymmetric should be re-engineered.
- err=weightedAlignment(rmsd);
- //log->printf("Doing slow: ERR %12.6f \n",err);
- derivatives=derrdp0;
- }
- // destroy the kearsley object?
-
- return err;
-}
-
-#ifdef __INTEL_COMPILER
-#pragma intel optimization_level 2
-#endif
-/// this does the weighed alignment if the vector of alignment is different from displacement
-double OptimalAlignment::weightedAlignment( bool rmsd){
- double tmp0,tmp1,walign,wdisplace,const1,ret;
- unsigned i,k,l,m,n,o,oo,mm;
-
- unsigned natoms=p0.size();
-
- Kearsley *myk=mykearsley; /// just a shortcut
-
- /// TODO : these two blocks can be calculated once forever after the initialization (exception for certain methods?)
-
- /// clear derivatives
- if (derrdp0.size()!=natoms)derrdp0.resize(natoms);
- if (derrdp1.size()!=natoms)derrdp1.resize(natoms);
-
- // clear the container
- for(i=0;i<natoms;i++){
- derrdp0[i][0]=derrdp0[i][1]=derrdp0[i][2]=0.;
- derrdp1[i][0]=derrdp1[i][1]=derrdp1[i][2]=0.;
- }
-
- walign=0.;
- vector<int> alignmap;
- for(i=0;i<natoms;i++){
- if (align[i]>0.){
- alignmap.push_back(i);
- walign+=align[i];
- }
- if (align[i]<0.){cerr<<"FOUND ALIGNMENT WEIGHT NEGATIVE!"<<endl;exit(0);};
- }
-
- wdisplace=0.;
- vector<int> displacemap;
- for(i=0;i<natoms;i++){
- if (displace[i]>0.){
- displacemap.push_back(i);
- wdisplace+=displace[i];
- }
- if (displace[i]<0.){cerr<<"FOUND ALIGNMENT WEIGHT NEGATIVE!"<<endl;exit(0);};
- }
-
-
- tmp0=0.;
-
- vector<Vector> array_n_3;
- array_n_3.resize(natoms);
- for(i=0;i<array_n_3.size();i++)array_n_3[i][0]=array_n_3[i][1]=array_n_3[i][2]=0.;
-
- // err= (1/totdisplace) sum_k_l displace_k*((p0reset_k_l- sum_k_m rot_l_m*p1reset_k_m )**2)
-
- //for(kk=0;kk<displacemap.size();kk++){
- // k=displacemap[kk];
- for(k=0;k<natoms;k++){
-
- for(l=0;l<3;l++){
-
- tmp1=0.;
- // contribution from rotated reference frame //
- for(m=0;m<3;m++){
- tmp1-=myk->rotmat0on1[l][m]*myk->p1reset[k][m];
- }
-
- // contribution from running centered frame //
- tmp1+= myk->p0reset[k][l];
-
- array_n_3[k][l]=tmp1; // store coefficents for derivative usage//
- tmp0+=tmp1*tmp1*displace[k]; //squared distance added//
- }
-
- }
-
- tmp0=tmp0/wdisplace;
-
- // log->printf(" ERRR NEW %f \n",tmp0);
-
- ret=tmp0;
-
- /* DERIVATIVE CALCULATION:respect to running frame */
- for(k=0;k<natoms;k++){
- for(l=0;l<3;l++){
-
- tmp1 =2.*array_n_3[k][l]*displace[k]/wdisplace ; //ok
-
- const1=2.*align[k]/(walign*wdisplace);
-
- if(const1>0.){
- for(oo=0;oo<displacemap.size();oo++){
- o=displacemap[oo];
- tmp1 -=const1*array_n_3[o][l]*displace[o]; //ok
- }
- }
-
- for(mm=0;mm<displacemap.size();mm++){
- m=displacemap[mm];
- const1=2.* displace[m]/wdisplace ;
- for(n=0;n<3;n++){
- tmp0=0.;
- for(o=0;o<3;o++){
- int ind=n*3*3*natoms+o*3*natoms+l*natoms+k; //ok
- tmp0+=myk->dmatdp0[ind]*myk->p1reset[m][o];
- }
- tmp0*=-const1*array_n_3[m][n];
-
- tmp1+=tmp0;
- }
- }
-
- derrdp0[k][l]=tmp1;
-
- }
- }
- //exit(0);
-
- //return ret;
- bool do_frameref_der=true;
-
- // derivatives of
- // err= (1/totdisplace) sum_k_l displace_k*((p0reset_k_l- sum_m rot_l_m*p1reset_k_m )**2)
- // respect p1:
- // derr_dp1=(1/totdisplace) sum_k_l 2*displace_k*(p0reset_k_l- sum_m rot_l_m*p1reset_k_m )
- // *d/dp1 ( p0reset_k_l- sum_m rot_l_m*p1reset_k_m)
- // =
- // (1/totdisplace) sum_k_l 2*displace_k*(p0reset_k_l- sum_m rot_l_m*p1reset_k_m )*
- // *(d/dp1 p0reset_k_l
- // - sum_m (d/dp1 rot_l_m)*p1reset_k_m
- // - sum_m rot_l_m*(d/dp1 p1reset_k_m ) )
- // =
- // sum_k_l 2*displace_k/totdisplace* array_n_3_k_l
- // *(- sum_m (d/dp1 rot_l_m)*p1reset_k_m
- // - sum_m rot_l_m*(d/dp1 p1reset_k_m ) )
-
- if(do_frameref_der){
- for(k=0;k<natoms;k++){
-// for(kk=0;kk<displacemap.size();kk++){
-// k=displacemap[kk];
-
- for(l=0;l<3;l++){
-
- tmp1=0.;
- for(mm=0;mm<displacemap.size();mm++){
- m=displacemap[mm];
- const1=2.* displace[m]/wdisplace ;
- for(n=0;n<3;n++){
- tmp0=0.;
- for(o=0;o<3;o++){
- int ind=n*3*3*natoms+o*3*natoms+l*natoms+k;
- tmp0+=myk->dmatdp1[ind]*myk->p1reset[m][o];
- }
- tmp0*=-const1*array_n_3[m][n];
- tmp1+= tmp0;
- }
-
- }
-
- tmp0=0.;
- for(o=0;o<3;o++){
- tmp0+=array_n_3[k][o]*myk->rotmat0on1[o][l];
- }
- tmp1+=-tmp0*2.*displace[k]/wdisplace;
-
- tmp0=0.;
-
- for(mm=0;mm<displacemap.size();mm++){
- m=displacemap[mm];
- for(o=0;o<3;o++){
- tmp0+=array_n_3[m][o]*myk->rotmat0on1[o][l]*displace[m];
- }
- }
- tmp1 += tmp0*2.*align[k]/(walign*wdisplace);
-
- derrdp1[k][l]=tmp1;
-
- }
- }
- }
-
- /// probably not really the way it should be
- if (rmsd){
- ret=sqrt(ret);
- double tmp=0.5/ret;
- for(unsigned i=0;i<natoms;i++){
- derrdp0[i][0]=derrdp0[i][0]*tmp;
- derrdp0[i][1]=derrdp0[i][1]*tmp;
- derrdp0[i][2]=derrdp0[i][2]*tmp;
- derrdp1[i][0]=derrdp1[i][0]*tmp;
- derrdp1[i][1]=derrdp1[i][1]*tmp;
- derrdp1[i][2]=derrdp1[i][2]*tmp;
-
- }
- }
-
- return ret;
-}
-
-double OptimalAlignment::weightedFindiffTest( bool rmsd){
-
- Random rnd;
-
- log->printf("Entering rmsd finite difference test system\n ");
- log->printf("RMSD OR MSD: %s\n",(rmsd)?"rmsd":"msd");
- log->printf("-------------------------------------------\n");
- log->printf("TEST1: derivative of the value (derr_dr0/derr_dr1)\n");
- //// test 1
- double step=1.e-8,olderr,delta,err;
- vector<Vector> fakederivatives;
- fakederivatives.resize(p0.size());
- fast=false;
- // randomizing alignments and displacements
-/* for (i=0;i<p0.size();i++){
- // draw a random number
- delta=drand48();
- delta1=drand48();
- if(delta>delta1){
- align[i]=delta;
- }else{align[i]=0.;};
- delta=drand48();
- delta1=drand48();
- if(delta>delta1){
- displace[i]=delta;
- }else{displace[i]=0.;}
- }*/
- //// get initial value of the error and derivative of it
- assignAlign(align);
- assignDisplace(displace);
- olderr=calculate(rmsd, fakederivatives);
-
- log->printf("INITIAL ERROR VALUE: %e\n",olderr);
-
- // randomizing alignments and displacements
- log->printf("TESTING: derrdp0 \n");
-
- for(unsigned j=0;j<3;j++){
- for(unsigned i=0;i<derrdp0.size();i++){
- // random displacement
- delta=(rnd.RandU01()-0.5)*2*step;
- p0[i][j]+=delta;
- assignP0( p0 );
- err=calculate(rmsd, fakederivatives);
- p0[i][j]-=delta;
- assignP0( p0 );
- switch(j){
- case 0:
- log->printf("TESTING: X %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f DISP %6.2f ALIGN %6.2f \n",i,derrdp0[i][j],(err-olderr)/delta,derrdp0[i][j]-(err-olderr)/delta,displace[i],align[i]);break;
- case 1:
- log->printf("TESTING: Y %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f DISP %6.2f ALIGN %6.2f \n",i,derrdp0[i][j],(err-olderr)/delta,derrdp0[i][j]-(err-olderr)/delta,displace[i],align[i]);break;
- case 2:
- log->printf("TESTING: Z %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f DISP %6.2f ALIGN %6.2f \n",i,derrdp0[i][j],(err-olderr)/delta,derrdp0[i][j]-(err-olderr)/delta,displace[i],align[i]);break;
-
- }
- }
- }
-
- log->printf("TESTING: derrdp1 \n");
- for(unsigned j=0;j<3;j++){
- for(unsigned i=0;i<derrdp1.size();i++){
- // random displacement
- delta=(rnd.RandU01()-0.5)*2*step;
- p1[i][j]+=delta;
- assignP1( p1 );
- err=calculate(rmsd, fakederivatives);
- p1[i][j]-=delta;
- assignP1( p1 );
- switch(j){
- case 0:
- log->printf("TESTING: X %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f DISP %6.2f ALIGN %6.2f \n",i,derrdp1[i][j],(err-olderr)/delta,derrdp1[i][j]-(err-olderr)/delta,displace[i],align[i]);break;
- case 1:
- log->printf("TESTING: Y %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f DISP %6.2f ALIGN %6.2f \n",i,derrdp1[i][j],(err-olderr)/delta,derrdp1[i][j]-(err-olderr)/delta,displace[i],align[i]);break;
- case 2:
- log->printf("TESTING: Z %4u ANAL %18.9f NUMER %18.9f DELTA %18.9f DISP %6.2f ALIGN %6.2f \n",i,derrdp1[i][j],(err-olderr)/delta,derrdp1[i][j]-(err-olderr)/delta,displace[i],align[i]);break;
-
- }
- }
- }
- exit(0);
-
-// This is to avoid warnings:
- return 0.0;
-
-}
-
-
-
-}
diff --git a/src/tools/OptimalAlignment.h b/src/tools/OptimalAlignment.h
deleted file mode 100644
index 2718d2e8a2b3ba3f8431c893de4c47e1de8849ea..0000000000000000000000000000000000000000
--- a/src/tools/OptimalAlignment.h
+++ /dev/null
@@ -1,82 +0,0 @@
-/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2011-2016 The plumed team
- (see the PEOPLE file at the root of the distribution for a list of names)
-
- See http://www.plumed.org for more information.
-
- This file is part of plumed, version 2.
-
- plumed is free software: you can redistribute it and/or modify
- it under the terms of the GNU Lesser General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- plumed is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU Lesser General Public License for more details.
-
- You should have received a copy of the GNU Lesser General Public License
- along with plumed. If not, see <http://www.gnu.org/licenses/>.
-+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
-#ifndef __PLUMED_tools_OptimalAlignment_h
-#define __PLUMED_tools_OptimalAlignment_h
-
-#include "Vector.h"
-#include "Tensor.h"
-#include <vector>
-
-namespace PLMD{
-
-class Log;
-class Kearsley;
-
-/// A class that is intended to include or combine various optimal alignment algorithms
-
-class OptimalAlignment
-{
-private:
- /// a pointer to the object that performs the optimal alignment via quaternions
- Kearsley *mykearsley;
- /// displacement vector : a double that says if the coordinate should be used in calculating the RMSD/MSD
- std::vector<double> displace;
- /// alignment vector: a double that says if the atom has to be used in reset COM and makeing the alignment
- std::vector<double> align;
- /// position of one frame (generally the MD)
- std::vector<Vector> p0;
- /// position of the reference frames
- std::vector<Vector> p1;
- /// derivatives of the error respect to the p0 (MD running frame)
- std::vector<Vector> derrdp0;
- /// derivatives of the error respect to the p1 (static frame, do not remove: useful for SM)
- std::vector<Vector> derrdp1;
- /// the pointer to the logfile
- Log* log;
- /// a bool that decides to make the fast version (alignment vec= displacement vec) or the slower case
- bool fast;
-
-public:
- /// the contructor
- OptimalAlignment( const std::vector<double> & align, const std::vector<double> & displace, const std::vector<Vector> & p0, const std::vector<Vector> & p1 , Log* &log );
- /// the destructor: delete kearsley
- ~OptimalAlignment();
- /// assignment of the running frame p0
- void assignP0( const std::vector<Vector> & p0 );
- /// assignment to the reference frame p1
- void assignP1( const std::vector<Vector> & p1 );
- // this updates align runtime
- void assignAlign( const std::vector<double> & align );
- // this updates displace runtime
- void assignDisplace( const std::vector<double> & displace );
- /// this does the real calculation
- double calculate( bool rmsd, std::vector<Vector> & derivatives);
- /// this should perform the weighted alignment
- double weightedAlignment( bool rmsd);
- // a finite difference test
- double weightedFindiffTest( bool rmsd);
-};
-
-}
-
-#endif
-
diff --git a/src/wrapper/Plumed.h b/src/wrapper/Plumed.h
index aa3177744eeba57d3def0a883e6d92aa043a715a..60caea6e9819a3d7adc5abb0aea39473723df8bd 100644
--- a/src/wrapper/Plumed.h
+++ b/src/wrapper/Plumed.h
@@ -58,6 +58,8 @@
In the C and FORTRAN interfaces, all the routines are named plumed_*, to
avoid potential name clashes. Notice that the entire plumed library
is implemented in C++, and it is hidden inside the PLMD namespace.
+ If the used C++ compiler supports C++11, PLMD::Plumed object defines move semantics
+ so as to be usable in STL containers. That is, you can declare a std::vector<PLMD::Plumed>.
Handlers to the plumed object can be converted among different representations,
to allow inter-operability among languages. In C, there are tools to convert
@@ -433,6 +435,25 @@ private:
*/
Plumed&operator=(const Plumed&);
public:
+/*
+ PLUMED 2.4 requires a C++11 compiler.
+ Anyway, since Plumed.h file might be redistributed with other codes
+ and it should be possible to combine it with earlier PLUMED versions,
+ we here explicitly check if C+11 is available before enabling move semantics.
+ This could still create problems if a compiler 'cheats', setting __cplusplus > 199711L
+ but not supporting move semantics. Hopefully will not happen!
+*/
+#if __cplusplus > 199711L
+/** Move constructor.
+ Only if move semantics is enabled.
+ It allows storing PLMD::Plumed objects in STL containers.
+*/
+ Plumed(Plumed&&);
+/** Move assignment.
+ Only if move semantics is enabled.
+*/
+ Plumed& operator=(Plumed&&);
+#endif
/**
Retrieve the C plumed structure for this object
*/
@@ -488,6 +509,21 @@ Plumed::Plumed(plumed p):
reference(true)
{}
+#if __cplusplus > 199711L
+inline
+Plumed::Plumed(Plumed&& p):
+ main(p.main),
+ reference(p.reference)
+{}
+
+inline
+Plumed& Plumed::operator=(Plumed&& p){
+ main=p.main;
+ reference=p.reference;
+ return *this;
+}
+#endif
+
inline
Plumed::operator plumed()const{
return main;