From 85856ff5aebd22a15566a4041b6206cb2ca0fec8 Mon Sep 17 00:00:00 2001
From: Piero Gasparotto <piero.gasparotto@gmail.com>
Date: Thu, 6 Aug 2015 18:44:19 +0200
Subject: [PATCH] Added test of aperiodic pamm and added warning for mixed
periodic/aperiodic
---
.../rt-pamm-aperiodic/Makefile | 1 +
.../rt-pamm-aperiodic/clusters.dat | 3 +
.../rt-pamm-aperiodic/colvar.reference | 6 +
.../crystallization/rt-pamm-aperiodic/config | 3 +
.../rt-pamm-aperiodic/deriv.reference | 18046 ++++++++++++++++
.../rt-pamm-aperiodic/ncub.xyz | 6010 +++++
.../rt-pamm-aperiodic/plumed.dat | 7 +
src/multicolvar/PAMM.cpp | 4 +
8 files changed, 24080 insertions(+)
create mode 100644 regtest/crystallization/rt-pamm-aperiodic/Makefile
create mode 100755 regtest/crystallization/rt-pamm-aperiodic/clusters.dat
create mode 100755 regtest/crystallization/rt-pamm-aperiodic/colvar.reference
create mode 100644 regtest/crystallization/rt-pamm-aperiodic/config
create mode 100755 regtest/crystallization/rt-pamm-aperiodic/deriv.reference
create mode 100755 regtest/crystallization/rt-pamm-aperiodic/ncub.xyz
create mode 100755 regtest/crystallization/rt-pamm-aperiodic/plumed.dat
diff --git a/regtest/crystallization/rt-pamm-aperiodic/Makefile b/regtest/crystallization/rt-pamm-aperiodic/Makefile
new file mode 100644
index 000000000..3703b27ce
--- /dev/null
+++ b/regtest/crystallization/rt-pamm-aperiodic/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/crystallization/rt-pamm-aperiodic/clusters.dat b/regtest/crystallization/rt-pamm-aperiodic/clusters.dat
new file mode 100755
index 000000000..21c770a1f
--- /dev/null
+++ b/regtest/crystallization/rt-pamm-aperiodic/clusters.dat
@@ -0,0 +1,3 @@
+#! FIELDS weight center-fcc width-fcc-fcc
+ 4.13163724E-0001 1.44833887E-0002 2.52246630E-0002
+ 5.86836276E-0001 8.72359830E-0001 1.71959514E-0002
diff --git a/regtest/crystallization/rt-pamm-aperiodic/colvar.reference b/regtest/crystallization/rt-pamm-aperiodic/colvar.reference
new file mode 100755
index 000000000..aa0af6a78
--- /dev/null
+++ b/regtest/crystallization/rt-pamm-aperiodic/colvar.reference
@@ -0,0 +1,6 @@
+#! FIELDS time pamm.mean
+ 0.000000 0.5677
+ 1.000000 0.5380
+ 2.000000 0.5791
+ 3.000000 0.6325
+ 4.000000 0.6342
diff --git a/regtest/crystallization/rt-pamm-aperiodic/config b/regtest/crystallization/rt-pamm-aperiodic/config
new file mode 100644
index 000000000..5ad07efe4
--- /dev/null
+++ b/regtest/crystallization/rt-pamm-aperiodic/config
@@ -0,0 +1,3 @@
+type=driver
+# this is to test a different name
+arg="--plumed plumed.dat --ixyz ncub.xyz"
diff --git a/regtest/crystallization/rt-pamm-aperiodic/deriv.reference b/regtest/crystallization/rt-pamm-aperiodic/deriv.reference
new file mode 100755
index 000000000..676d0b3bf
--- /dev/null
+++ b/regtest/crystallization/rt-pamm-aperiodic/deriv.reference
@@ -0,0 +1,18046 @@
+#! FIELDS time parameter pamm.mean
+ 0.000000 0 0.0005
+ 0.000000 1 -0.0002
+ 0.000000 2 0.0000
+ 0.000000 3 0.0014
+ 0.000000 4 0.0018
+ 0.000000 5 0.0017
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diff --git a/regtest/crystallization/rt-pamm-aperiodic/ncub.xyz b/regtest/crystallization/rt-pamm-aperiodic/ncub.xyz
new file mode 100755
index 000000000..97b3e5e05
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diff --git a/regtest/crystallization/rt-pamm-aperiodic/plumed.dat b/regtest/crystallization/rt-pamm-aperiodic/plumed.dat
new file mode 100755
index 000000000..426ead135
--- /dev/null
+++ b/regtest/crystallization/rt-pamm-aperiodic/plumed.dat
@@ -0,0 +1,7 @@
+FCCUBIC SPECIES=1-1200 SWITCH={CUBIC D_0=1.2 D_MAX=1.5} MEAN LABEL=fcc
+
+PAMM DATA=fcc CLUSTERS=clusters.dat MEAN LABEL=pamm
+# PAMM DATA=fcc CLUSTERS=clusters.dat MEAN NUMERICAL_DERIVATIVES LABEL=pammn
+
+PRINT ARG=pamm.* FILE=colvar FMT=%8.4f
+DUMPDERIVATIVES ARG=pamm.* FILE=deriv FMT=%8.4f
diff --git a/src/multicolvar/PAMM.cpp b/src/multicolvar/PAMM.cpp
index 8e8e3dc74..792e0f3df 100644
--- a/src/multicolvar/PAMM.cpp
+++ b/src/multicolvar/PAMM.cpp
@@ -30,6 +30,8 @@ Probabilistic analysis of molecular mofifs.
This is an implementation of the methods discussed in \cite{pamm}
+\warning Mixing periodic and aperiodic variables in input has not been tested
+
\par Examples
*/
@@ -79,8 +81,10 @@ MultiColvarFunction(ao)
// This builds the lists
buildSets();
+ bool mixed=getBaseMultiColvar(0)->isPeriodic();
for(unsigned i=0;i<getNumberOfBaseMultiColvars();++i){
pos.push_back( new Value() );
+ if( getBaseMultiColvar(i)->isPeriodic()!=mixed ) warning("mixing of periodic and aperiodic base variables in pamm is untested");
if( !getBaseMultiColvar(i)->isPeriodic() ){
pos[i]->setNotPeriodic();
} else {
--
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