diff --git a/Makefile b/Makefile index 9070e68666fd8ac46b373e0fc5d327aaa2926b8d..13b9f23f5b0e0605abd947b6e339cd6851cfc717 100644 --- a/Makefile +++ b/Makefile @@ -2,7 +2,7 @@ SRCDIRS = src extensions test -SUBDIRS = $(SRCDIRS) user-doc developer-doc imd regtest +SUBDIRS = $(SRCDIRS) user-doc developer-doc regtest SUBDIRSCLEAN=$(addsuffix .clean,$(SUBDIRS)) diff --git a/configure.sh b/configure.sh index 7b9e3f2ab0206c7b74d87811990c62b9f86db317..7868a39dd38af3cc86548d61c4d46b10bde80497 100755 --- a/configure.sh +++ b/configure.sh @@ -35,11 +35,11 @@ case "$conf" in SOEXT=so esac -echo 'export PATH="$PATH:'"$PWD"'/src/"' >> sourceme.sh +echo 'export PATH="$PATH:'"$PWD"'/src/lib/"' >> sourceme.sh # this is just for mac: -echo 'export DYLD_LIBRARY_PATH="$DYLD_LIBRARY_PATH:'"$PWD"'/src/"' >> sourceme.sh +echo 'export DYLD_LIBRARY_PATH="$DYLD_LIBRARY_PATH:'"$PWD"'/src/lib/"' >> sourceme.sh cat << EOF >> sourceme.sh -export PLUMED_KERNEL="$PWD/src/libplumedKernel.$SOEXT" +export PLUMED_KERNEL="$PWD/src/lib/libplumedKernel.$SOEXT" EOF diff --git a/developer-doc/.gitignore b/developer-doc/.gitignore index 9a6b1538130646a7d61100d7beb59b4c3a0d1bbc..ad4cccefa7c615d8a11648649b50d960e6f0291a 100644 --- a/developer-doc/.gitignore +++ b/developer-doc/.gitignore @@ -4,4 +4,5 @@ /automatic /*PP.txt /links-to-user-manual.txt +/Doxyfile diff --git a/developer-doc/Doxyfile b/developer-doc/Doxyfile.in similarity index 99% rename from developer-doc/Doxyfile rename to developer-doc/Doxyfile.in index d804b6833235ca793688d341fa7ccb38907e742e..92ade93ed76c3015da7d70c95bbc04ef8fa58a98 100644 --- a/developer-doc/Doxyfile +++ b/developer-doc/Doxyfile.in @@ -464,7 +464,7 @@ INPUT = ./Intro.txt \ ./plmdIntro.txt \ ./usingDoxygen.txt \ ./parsing.txt \ - ../src \ + @SRCDIR@ \ ./links-to-user-manual.txt \ ./AddingAColvar.txt \ ./AddingAFunction.txt \ diff --git a/developer-doc/Makefile b/developer-doc/Makefile index 711ccafca727a30c547f7c38e71b9569c4b8d413..e3cae84a3577d0d1a281ceac25fd7715ff9d65de 100644 --- a/developer-doc/Makefile +++ b/developer-doc/Makefile @@ -6,4 +6,4 @@ all: doxygen clean: - rm -fr automatic html latex *~ links-to-user-manual.txt + rm -fr automatic html latex *~ links-to-user-manual.txt Doxyfile diff --git a/developer-doc/extract b/developer-doc/extract index 8cf320aa125d7e5ad03421a4b23882f5d1d4ef41..3f06ceff70b0f1ee877665bf14c57d9ea8a72466 100755 --- a/developer-doc/extract +++ b/developer-doc/extract @@ -1,6 +1,8 @@ #!/bin/bash -cat ../src/*cpp | grep PLUMED_REGISTER_ACTION | +sed s:@SRCDIR@:"$(echo ../src/*)": Doxyfile.in > Doxyfile + +cat ../src/*/*cpp | grep PLUMED_REGISTER_ACTION | sed ' s/PLUMED_REGISTER_ACTION(/ / s/,"/ / diff --git a/extensions/DoNothing.cpp b/extensions/DoNothing.cpp index 23ce08409e9542df1b63a87c359556a2acaab770..7cd78ff4fba8ca81d8f525eb7b8396d53befac78 100644 --- a/extensions/DoNothing.cpp +++ b/extensions/DoNothing.cpp @@ -1,5 +1,5 @@ -#include "../src/ActionRegister.h" -#include "../src/ActionSetup.h" +#include "../src/basic/ActionRegister.h" +#include "../src/basic/ActionSetup.h" using namespace std; diff --git a/include/Plumed.h b/include/Plumed.h index ac9a3c49a3cef796bb952f718380456585fc625c..4c2cd0d93d9cd1a3290556a2f8f29c0dacae48dd 100644 --- a/include/Plumed.h +++ b/include/Plumed.h @@ -1 +1 @@ -#include "../src/Plumed.h" +#include "../src/wrapper/Plumed.h" diff --git a/patches/patch.sh b/patches/patch.sh index b0313d424b8d020bd0558b423dffe58a3d8f5337..aac150a7a5bec964fd57a56951e8915671ff27af 100755 --- a/patches/patch.sh +++ b/patches/patch.sh @@ -197,9 +197,9 @@ case "$action" in echo "ERROR: you have likely already patched. Revert first (-r)" exit fi - if [ ! -f "$PLUMED_ROOT/src/Plumed.inc" ] + if [ ! -f "$PLUMED_ROOT/src/lib/Plumed.inc" ] then - echo "ERROR: cannot find $PLUMED_ROOT/src/Plumed.inc file" + echo "ERROR: cannot find $PLUMED_ROOT/src/lib/Plumed.inc file" echo "Compile plumed before patching" exit fi @@ -208,8 +208,8 @@ case "$action" in plumed_before_patch fi echo "Linking Plumed.h and Plumed.inc ($mode mode)" - ln -s "$PLUMED_ROOT/src/Plumed.h" - ln -s "$PLUMED_ROOT/src/Plumed.inc.$mode" Plumed.inc + ln -s "$PLUMED_ROOT/src/lib/Plumed.h" + ln -s "$PLUMED_ROOT/src/lib/Plumed.inc.$mode" Plumed.inc bash "$diff" if type -t plumed_after_patch 1>/dev/null ; then echo "Executing plumed_after_patch function" diff --git a/scripts/mklib.sh b/scripts/mklib.sh index 1d80972ae246196182715e5058f5ce10e50af075..843cd16eb56b5a88efa239d401c0bd4deb456302 100755 --- a/scripts/mklib.sh +++ b/scripts/mklib.sh @@ -1,6 +1,6 @@ #! /bin/bash -source $PLUMED_ROOT/src/compile_options.sh +source $PLUMED_ROOT/src/config/compile_options.sh if [ "$1" = --description ] ; then echo "compile a .cpp file into a shared library" diff --git a/scripts/newcv.sh b/scripts/newcv.sh index d279703aaeecf8cbb21a5dfafed889be9d186068..12da44ae55db25bbc783e8b38f9c9e677306f88c 100755 --- a/scripts/newcv.sh +++ b/scripts/newcv.sh @@ -17,5 +17,5 @@ directive=$1 cvname=$2 sed "s/TEMPLATE/$directive/g - s/Template/$cvname/g" $PLUMED_ROOT/src/ColvarTemplate.cpp > Colvar${cvname}.cpp + s/Template/$cvname/g" $PLUMED_ROOT/src/basic/ColvarTemplate.cpp > Colvar${cvname}.cpp diff --git a/src/.gitignore b/src/.gitignore index 4775d2b48fb3b4687db24042ce5d69444e6792e3..89df105e5ddd61e0c354bc0cc022644352609bce 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1,8 +1,3 @@ -Plumed.inc* -PlumedConfig.h -/compile_options.sh -/plumed-static -/plumed-shared -/plumed-runtime -/plumed *.xxd +/*.on +/*.off diff --git a/src/Makefile b/src/Makefile index 72eabe17e2250a2a6630602d9006a279b46b883b..b14fa766f2f1954e954b77db171ca8f132a7a988 100644 --- a/src/Makefile +++ b/src/Makefile @@ -1,175 +1,24 @@ -# include the machine dependent configuration --include ../Makefile.conf - -# if machine dependent configuration has been found: -ifdef GCCDEP - -# source for plumed wrapper -SRC_WRAPPER=PlumedStatic.cpp - -# source for plumed dynamic wrapper -SRC_DYNAMIC_WRAPPER=Plumed.c - -# source for plumed main program -# this should not be linked into libraries -SRC_MAIN=main.cpp - -# source for plumed kernel -# everything else -SRC_KERNEL=$(filter-out $(SRC_MAIN) $(SRC_WRAPPER),$(wildcard *.cpp)) - -# all sources -ALL_SRC=$(SRC_KERNEL) $(SRC_WRAPPER) $(SRC_DYNAMIC_WRAPPER) $(SRC_MAIN) - -# corresponding objects: -OBJ_WRAPPER=PlumedStatic.o -OBJ_DYNAMIC_WRAPPER=Plumed.o -OBJ_MAIN=$(SRC_MAIN:.cpp=.o) -OBJ_KERNEL=$(SRC_KERNEL:.cpp=.o) -ALL_OBJ=$(OBJ_KERNEL) $(OBJ_WRAPPER) $(OBJ_DYNAMIC_WRAPPER) $(OBJ_MAIN) - -# dependency files for all c++ sources -CPP_SRC=$(wildcard *.cpp) -ALL_DEP=$(addprefix deps/,$(CPP_SRC:.cpp=.d)) - -# plumed kernel -PLUMED_KERNEL=libplumedKernel.$(SOEXT) - -# plumed library (kernel + wrapper) -PLUMED_SHARED_OBJ=libplumed.$(SOEXT) - -# plumed main exec -PLUMED_MAIN_STATIC=plumed -PLUMED_MAIN_SHARED=plumed-shared -PLUMED_MAIN_RUNTIME=plumed-runtime - -# default target -.PHONY: all -all: $(PLUMED_KERNEL) $(PLUMED_SHARED_OBJ) $(OBJ_WRAPPER) \ - $(PLUMED_MAIN_STATIC) $(PLUMED_MAIN_SHARED) $(PLUMED_MAIN_RUNTIME) \ - Plumed.inc Plumed.inc.runtime Plumed.inc.shared Plumed.inc.static \ - compile_options.sh - -$(PLUMED_KERNEL):$(OBJ_KERNEL) - $(LDSO) -o $@ $^ $(DYNAMIC_LIBS) - -$(PLUMED_SHARED_OBJ): $(OBJ_KERNEL) $(OBJ_WRAPPER) - $(LDSO) -o $@ $^ $(DYNAMIC_LIBS) - -$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) - $(LD) $(LDFLAGS) $^ -o $@ $(LIBS) $(DYNAMIC_LIBS) - -$(PLUMED_MAIN_SHARED): $(OBJ_MAIN) $(PLUMED_SHARED_OBJ) - $(LD) $(LDFLAGS) $(OBJ_MAIN) $(realpath $(PLUMED_SHARED_OBJ)) -o $@ $(LIBS) - -$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) - $(LD) $(LDFLAGS) $^ -o $@ $(LIBS) - -Plumed.inc: $(OBJ_KERNEL) $(OBJ_WRAPPER) $(PLUMED_SHARED_OBJ) $(OBJ_DYNAMIC_WRAPPER) - @echo Building Plumed.inc - @echo "PLUMED_INCLUDE="-I$(realpath ../include) > $@ - @echo "PLUMED_RUNTIME_LOAD=" $(realpath $(OBJ_DYNAMIC_WRAPPER)) $(LIBS) $(LDFLAGS) >> $@ - @echo "PLUMED_STATIC_LOAD=" $(realpath $(OBJ_KERNEL)) $(realpath $(OBJ_WRAPPER)) $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS) >> $@ - @echo "PLUMED_SHARED_LOAD=" $(realpath $(PLUMED_SHARED_OBJ)) $(LIBS) $(LDFLAGS) >> $@ - @echo "PLUMED_RUNTIME_DEPENDENCIES=" >> $@ - @echo "PLUMED_STATIC_DEPENDENCIES=" $(realpath $(OBJ_KERNEL)) $(realpath $(OBJ_WRAPPER)) >> $@ - @echo "PLUMED_SHARED_DEPENDENCIES=" $(realpath $(PLUMED_SHARED_OBJ)) >> $@ - -Plumed.inc.runtime: Plumed.inc - @echo Building Plumed.inc, runtime-linking version - @echo "# PLUMED: runtime installation" > $@ - @cat $< >> $@ - @echo PLUMED_LOAD= '$$(PLUMED_RUNTIME_LOAD)' >> $@ - @echo PLUMED_DEPENDENCIES= '$$(PLUMED_RUNTIME_DEPENDENCIES)' >> $@ - -Plumed.inc.static: Plumed.inc - @echo Building Plumed.inc, static version - @echo "# PLUMED: static installation" > $@ - @cat $< >> $@ - @echo PLUMED_LOAD= '$$(PLUMED_STATIC_LOAD)' >> $@ - @echo PLUMED_DEPENDENCIES= '$$(PLUMED_STATIC_DEPENDENCIES)' >> $@ - -Plumed.inc.shared: Plumed.inc - @echo Building Plumed.inc, shared version - @echo "# PLUMED: shared installation" > $@ - @cat $< >> $@ - @echo PLUMED_LOAD= '$$(PLUMED_SHARED_LOAD)' >> $@ - @echo PLUMED_DEPENDENCIES= '$$(PLUMED_SHARED_DEPENDENCIES)' >> $@ - -$(ALL_DEP): PlumedConfig.h Makefile.conf.xxd - -# this compiler is used for dependencies generation -# if unset, use normal CXX -ifndef CXXDEP -CXXDEP=$(CXX) -endif - -# rule for c++ -%.o: %.cpp - $(CXXDEP) -c -MM -MF$*.d $(CPPFLAGS) $(CXXFLAGS) $*.cpp - @cp -f $*.d $*.d.tmp - @-test -d deps || mkdir deps - @sed -e 's/.*://' -e 's/\\$$//' < $*.d.tmp | fmt -1 | \ - sed -e 's/^ *//' -e 's/$$/:/' >> $*.d - @mv $*.d deps/$*.d - @rm -f $*.d.tmp -ifndef XLF - $(CXX) -c $(CPPFLAGS) $(CXXFLAGS) $*.cpp -o $*.o -endif - -# rule for c -%.o: %.c - $(CC) -c $(CPPFLAGS) $(CFLAGS) $*.c -o $*.o - -# there is a single C file here, and this is its dependency: -Plumed.o: Plumed.c Plumed.h - -# file to import compilation options inside c++ -PlumedConfig.h: PlumedConfig.h.in ../Makefile.conf - @echo Building PlumedConfig.h, an includable c++ header with some compilation options - @sed "s/@SOEXT@/$(SOEXT)/g" $< | \ - sed "s|@PLUMED_ROOT@|$(PWD:src=)|g" > $@ - -# file to import compilation options inside a bash script -compile_options.sh: - @echo Building compile_options.sh, a sourceable bash script with some compilation options - @echo "compile='"$(CXX) -c -I$(realpath .) $(CPPFLAGS) $(CXXFLAGS) -o"'" > $@ - @echo "link='"$(LDSO) -o"'" >> $@ - @echo "soext='"$(SOEXT)"'" >> $@ - -Makefile.conf.xxd: ../Makefile.conf - cat ../Makefile.conf | xxd -i > Makefile.conf.xxd - -# Individual dependencies - --include $(ALL_DEP) - -# if machine dependent configuration has not been found: -else - -.PHONY: error -error: - @echo No configuration available - @echo First run ./configure.sh in the root directory -endif - -# this target is available anyway - -.PHONY: clean -clean: - rm -f *.o - rm -f *.d - rm -fr deps - rm -f *.cdep - rm -f *.cppdep - rm -f PlumedConfig.h - rm -f Plumed.inc* - rm -f *~ - rm -f *.tmp - rm -f *.so - rm -f *.dylib - rm -f *.xxd - rm -f compile_options.sh - rm -f $(PLUMED_MAIN_STATIC) $(PLUMED_MAIN_SHARED) $(PLUMED_MAIN_RUNTIME) +.PHONY: all clean + +# by default we compile the lib directory, which in turn requests all the needeed modules +all: + $(MAKE) -C lib + +# list of all the contained directories which can be cleaned +SUBDIRS =$(subst /Makefile,,$(wildcard */Makefile)) +SUBDIRSCLEAN=$(addsuffix .clean,$(SUBDIRS)) +.PHONY: $(SUBDIRS) + +# this is cleaning all subdirectories +clean: $(SUBDIRSCLEAN) + +$(SUBDIRSCLEAN): %.clean: + $(MAKE) -C $* clean + +.PHONY: help +help: + @echo "Available targets are" + @echo " all: compile everything (default)" + @echo " clean: clean everything" diff --git a/src/README b/src/README new file mode 100644 index 0000000000000000000000000000000000000000..2a6d046277a0ce91221da1045dd0bbd5ed4bcc13 --- /dev/null +++ b/src/README @@ -0,0 +1,18 @@ +This directory contains many subdirectories + +lib/ after compilation contains all plumed files which should be in the path +maketools/ contains some tool necessary for compilation + +Then these directories are built and linked using special rules: +config/ contains some files generated based on system configuration +main/ contains the main() program for plumed executable +wrapper/ contains the wrappers for MD codes + +All the other directories are "modules". Modules are of three type: +* always compiled (necessary for plumed to properly link) +* default on, can be switched off touching a file modulename.off in the src/ directory +* default off, can be switched on touching a file modulename.on in the src/ directory +Notice that these .on and .off files are not to be distributed/included in git, +as they reflect local wishes! + +The type of the module can be set by adding a file module.type (see e.g. basic/module.type) diff --git a/src/basic/.gitignore b/src/basic/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..4888552338441b5d99a97ec7a2cb2ce448e9e4e6 --- /dev/null +++ b/src/basic/.gitignore @@ -0,0 +1,9 @@ +/* +# in this directory, only accept source, Makefile and README +!/.gitignore +!/*.c +!/*.cpp +!/*.h +!/Makefile +!/README +!/module.type diff --git a/src/Action.cpp b/src/basic/Action.cpp similarity index 99% rename from src/Action.cpp rename to src/basic/Action.cpp index af4aeb54c52386f2e788b93615ed9d6727dd061a..d31212dd8a75165451069150c9a2a05c944e89a9 100644 --- a/src/Action.cpp +++ b/src/basic/Action.cpp @@ -22,8 +22,8 @@ #include "Action.h" #include "ActionWithValue.h" #include "PlumedMain.h" -#include "Log.h" -#include "PlumedException.h" +#include "tools/Log.h" +#include "tools/PlumedException.h" #include "Atoms.h" #include "ActionSet.h" #include <iostream> diff --git a/src/Action.h b/src/basic/Action.h similarity index 99% rename from src/Action.h rename to src/basic/Action.h index 5717c0f1ba0fd85adc1015dce2f3f97597acadc6..fdb0ffd9dc9b64cca4be1e1189c886c1b31ca29f 100644 --- a/src/Action.h +++ b/src/basic/Action.h @@ -24,10 +24,10 @@ #include <vector> #include <string> #include <set> -#include "Keywords.h" +#include "tools/Keywords.h" #include "Value.h" -#include "Tools.h" -#include "Log.h" +#include "tools/Tools.h" +#include "tools/Log.h" namespace PLMD{ diff --git a/src/ActionAtomistic.cpp b/src/basic/ActionAtomistic.cpp similarity index 98% rename from src/ActionAtomistic.cpp rename to src/basic/ActionAtomistic.cpp index ae8a11a46f4257d455f89822b14419a58c610ca4..aa54b740dcbfcb8ef510e98febc45ca291b5cc00 100644 --- a/src/ActionAtomistic.cpp +++ b/src/basic/ActionAtomistic.cpp @@ -27,10 +27,10 @@ #include "ActionWithValue.h" #include "Colvar.h" #include "ActionWithVirtualAtom.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" #include "Atoms.h" -#include "Pbc.h" -#include "PDB.h" +#include "tools/Pbc.h" +#include "tools/PDB.h" using namespace std; using namespace PLMD; diff --git a/src/ActionAtomistic.h b/src/basic/ActionAtomistic.h similarity index 99% rename from src/ActionAtomistic.h rename to src/basic/ActionAtomistic.h index a4ceeef2a14c50e62a2380bf7bb27586d1324d33..f05cfe2d74695210a9fe2d926529b9f77569d6f7 100644 --- a/src/ActionAtomistic.h +++ b/src/basic/ActionAtomistic.h @@ -23,7 +23,7 @@ #define __PLUMED_ActionAtomistic_h #include "Action.h" -#include "Tensor.h" +#include "tools/Tensor.h" #include <vector> #include <set> diff --git a/src/ActionPilot.cpp b/src/basic/ActionPilot.cpp similarity index 100% rename from src/ActionPilot.cpp rename to src/basic/ActionPilot.cpp diff --git a/src/ActionPilot.h b/src/basic/ActionPilot.h similarity index 100% rename from src/ActionPilot.h rename to src/basic/ActionPilot.h diff --git a/src/ActionRegister.cpp b/src/basic/ActionRegister.cpp similarity index 99% rename from src/ActionRegister.cpp rename to src/basic/ActionRegister.cpp index 3f0aff40bfbc861c5e34db8759f3fcac1e690dd8..7c5532d4a7fa9fecbb4f23d52e403ee39c9bd200 100644 --- a/src/ActionRegister.cpp +++ b/src/basic/ActionRegister.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ActionRegister.h" -#include "Tools.h" +#include "tools/Tools.h" #include "Action.h" #include <algorithm> #include <iostream> diff --git a/src/ActionRegister.h b/src/basic/ActionRegister.h similarity index 99% rename from src/ActionRegister.h rename to src/basic/ActionRegister.h index 7f09635a7a2bfe27c4dec959dce8a16a337de012..7fab120c8a2a85f378bf88e18486083c6e421e8c 100644 --- a/src/ActionRegister.h +++ b/src/basic/ActionRegister.h @@ -26,7 +26,7 @@ #include <map> #include <set> #include <iosfwd> -#include "Keywords.h" +#include "tools/Keywords.h" namespace PLMD{ diff --git a/src/ActionSet.cpp b/src/basic/ActionSet.cpp similarity index 100% rename from src/ActionSet.cpp rename to src/basic/ActionSet.cpp diff --git a/src/ActionSet.h b/src/basic/ActionSet.h similarity index 100% rename from src/ActionSet.h rename to src/basic/ActionSet.h diff --git a/src/ActionSetup.cpp b/src/basic/ActionSetup.cpp similarity index 97% rename from src/ActionSetup.cpp rename to src/basic/ActionSetup.cpp index 0e950f0593fdf42f69a5a1a90fee85e4b22a2865..52118174be8ff30a654c10c330079e54e5512407 100644 --- a/src/ActionSetup.cpp +++ b/src/basic/ActionSetup.cpp @@ -22,7 +22,7 @@ #include "ActionSetup.h" #include "PlumedMain.h" #include "ActionSet.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" using namespace PLMD; diff --git a/src/ActionSetup.h b/src/basic/ActionSetup.h similarity index 100% rename from src/ActionSetup.h rename to src/basic/ActionSetup.h diff --git a/src/ActionVolume.cpp b/src/basic/ActionVolume.cpp similarity index 100% rename from src/ActionVolume.cpp rename to src/basic/ActionVolume.cpp diff --git a/src/ActionVolume.h b/src/basic/ActionVolume.h similarity index 98% rename from src/ActionVolume.h rename to src/basic/ActionVolume.h index 065b9f44297c59ccf4a0f1c9e9ead84acd6e5f77..eca6352472d37968a4a3102d9e549b3e082a4d5d 100644 --- a/src/ActionVolume.h +++ b/src/basic/ActionVolume.h @@ -23,7 +23,7 @@ #define __PLUMED_ActionVolume_h #include "ActionAtomistic.h" -#include "HistogramBead.h" +#include "tools/HistogramBead.h" namespace PLMD { diff --git a/src/ActionWithArguments.cpp b/src/basic/ActionWithArguments.cpp similarity index 100% rename from src/ActionWithArguments.cpp rename to src/basic/ActionWithArguments.cpp diff --git a/src/ActionWithArguments.h b/src/basic/ActionWithArguments.h similarity index 100% rename from src/ActionWithArguments.h rename to src/basic/ActionWithArguments.h diff --git a/src/ActionWithValue.cpp b/src/basic/ActionWithValue.cpp similarity index 99% rename from src/ActionWithValue.cpp rename to src/basic/ActionWithValue.cpp index 54ab93388241c883e683fe764442092378ff28d7..92f4b28a3eed8aef315f64fb9fbaec84fda98fca 100644 --- a/src/ActionWithValue.cpp +++ b/src/basic/ActionWithValue.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ActionWithValue.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" using namespace std; using namespace PLMD; diff --git a/src/ActionWithValue.h b/src/basic/ActionWithValue.h similarity index 99% rename from src/ActionWithValue.h rename to src/basic/ActionWithValue.h index 98cb04e701d3249c5fa46e8b1a4c6db1269419a3..95e0fffa64f0a4761ac9fc61109a2fc7085cb928 100644 --- a/src/ActionWithValue.h +++ b/src/basic/ActionWithValue.h @@ -24,7 +24,7 @@ #include "Action.h" #include "Value.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" #include <vector> namespace PLMD{ diff --git a/src/ActionWithVirtualAtom.cpp b/src/basic/ActionWithVirtualAtom.cpp similarity index 100% rename from src/ActionWithVirtualAtom.cpp rename to src/basic/ActionWithVirtualAtom.cpp diff --git a/src/ActionWithVirtualAtom.h b/src/basic/ActionWithVirtualAtom.h similarity index 97% rename from src/ActionWithVirtualAtom.h rename to src/basic/ActionWithVirtualAtom.h index c3913867fd72d2241b002f5ba485336d648209f6..5e008467df4d9d71368af7ff8b6482fc6c525d66 100644 --- a/src/ActionWithVirtualAtom.h +++ b/src/basic/ActionWithVirtualAtom.h @@ -23,9 +23,9 @@ #define __PLUMED_ActionWithVirtualAtom_h #include "ActionAtomistic.h" -#include "AtomNumber.h" -#include "Vector.h" -#include "Tensor.h" +#include "tools/AtomNumber.h" +#include "tools/Vector.h" +#include "tools/Tensor.h" #include "Atoms.h" namespace PLMD{ diff --git a/src/Angle.cpp b/src/basic/Angle.cpp similarity index 98% rename from src/Angle.cpp rename to src/basic/Angle.cpp index 64900ec43d1b964c48f9301b06cf2696b684f49d..91e5191d710f740232188ed5b1d7a23c1bc52e62 100644 --- a/src/Angle.cpp +++ b/src/basic/Angle.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Angle.h" -#include "Tools.h" +#include "tools/Tools.h" #include <cmath> using namespace PLMD; diff --git a/src/Angle.h b/src/basic/Angle.h similarity index 98% rename from src/Angle.h rename to src/basic/Angle.h index 9f0784dbdc320e7d5e0be4b1f5131289431a2156..6ef8ddd944785ddf86216c3b4696bf8473dc7866 100644 --- a/src/Angle.h +++ b/src/basic/Angle.h @@ -22,7 +22,7 @@ #ifndef __PLUMED_Angle_h #define __PLUMED_Angle_h -#include "Vector.h" +#include "tools/Vector.h" namespace PLMD{ diff --git a/src/Atoms.cpp b/src/basic/Atoms.cpp similarity index 100% rename from src/Atoms.cpp rename to src/basic/Atoms.cpp diff --git a/src/Atoms.h b/src/basic/Atoms.h similarity index 97% rename from src/Atoms.h rename to src/basic/Atoms.h index 363f49903e41d27b3c1b14b213565537f3a8fd4c..b775ddc05be42ccec43f24dd73fa86948baa7008 100644 --- a/src/Atoms.h +++ b/src/basic/Atoms.h @@ -22,11 +22,11 @@ #ifndef __PLUMED_Atoms_h #define __PLUMED_Atoms_h -#include "PlumedCommunicator.h" -#include "Tensor.h" +#include "tools/PlumedCommunicator.h" +#include "tools/Tensor.h" #include "Units.h" -#include "PlumedException.h" -#include "AtomNumber.h" +#include "tools/PlumedException.h" +#include "tools/AtomNumber.h" #include <vector> #include <set> #include <map> diff --git a/src/Bias.cpp b/src/basic/Bias.cpp similarity index 100% rename from src/Bias.cpp rename to src/basic/Bias.cpp diff --git a/src/Bias.h b/src/basic/Bias.h similarity index 100% rename from src/Bias.h rename to src/basic/Bias.h diff --git a/src/BiasExternal.cpp b/src/basic/BiasExternal.cpp similarity index 98% rename from src/BiasExternal.cpp rename to src/basic/BiasExternal.cpp index dbcb79f581af697a69b601d51cd6ca5712f7041e..5f803f4cff251cd70d06b640479b45c2e85a462b 100644 --- a/src/BiasExternal.cpp +++ b/src/basic/BiasExternal.cpp @@ -21,8 +21,8 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" #include "ActionRegister.h" -#include "Grid.h" -#include "PlumedException.h" +#include "tools/Grid.h" +#include "tools/PlumedException.h" using namespace std; diff --git a/src/BiasLWalls.cpp b/src/basic/BiasLWalls.cpp similarity index 100% rename from src/BiasLWalls.cpp rename to src/basic/BiasLWalls.cpp diff --git a/src/BiasMetaD.cpp b/src/basic/BiasMetaD.cpp similarity index 99% rename from src/BiasMetaD.cpp rename to src/basic/BiasMetaD.cpp index 06c0e28d63aaf72118f414efcafaf96fa31410dd..a0c55dd2b3a3db10c82dd51ee5278bedd98ab36c 100644 --- a/src/BiasMetaD.cpp +++ b/src/basic/BiasMetaD.cpp @@ -21,16 +21,16 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" #include "ActionRegister.h" -#include "Grid.h" +#include "tools/Grid.h" #include "PlumedMain.h" #include "Atoms.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" #include "FlexibleBin.h" -#include "Matrix.h" -#include "Random.h" +#include "tools/Matrix.h" +#include "tools/Random.h" #include <string> #include <cstring> -#include "PlumedFile.h" +#include "tools/PlumedFile.h" #include "time.h" #include <iostream> diff --git a/src/BiasMovingRestraint.cpp b/src/basic/BiasMovingRestraint.cpp similarity index 100% rename from src/BiasMovingRestraint.cpp rename to src/basic/BiasMovingRestraint.cpp diff --git a/src/BiasRatchet.cpp b/src/basic/BiasRatchet.cpp similarity index 99% rename from src/BiasRatchet.cpp rename to src/basic/BiasRatchet.cpp index 89109976acb575ee0e7ee84f9bfe046456b636e9..391b987d9f516521fc4db7e13c56d6bb6aade75a 100644 --- a/src/BiasRatchet.cpp +++ b/src/basic/BiasRatchet.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "Random.h" +#include "tools/Random.h" #include "ActionRegister.h" #include <cassert> #include <ctime> diff --git a/src/BiasRestraint.cpp b/src/basic/BiasRestraint.cpp similarity index 100% rename from src/BiasRestraint.cpp rename to src/basic/BiasRestraint.cpp diff --git a/src/BiasUWalls.cpp b/src/basic/BiasUWalls.cpp similarity index 100% rename from src/BiasUWalls.cpp rename to src/basic/BiasUWalls.cpp diff --git a/src/BiasValue.cpp b/src/basic/BiasValue.cpp similarity index 100% rename from src/BiasValue.cpp rename to src/basic/BiasValue.cpp diff --git a/src/CLTool.cpp b/src/basic/CLTool.cpp similarity index 100% rename from src/CLTool.cpp rename to src/basic/CLTool.cpp diff --git a/src/CLTool.h b/src/basic/CLTool.h similarity index 98% rename from src/CLTool.h rename to src/basic/CLTool.h index d98691443de3952956343fa151a17cb7e978e74a..16ca6b166a3eed70445636625679b0a9b7d5e0a9 100644 --- a/src/CLTool.h +++ b/src/basic/CLTool.h @@ -26,8 +26,8 @@ #include <vector> #include <string> #include <cstdio> -#include "Tools.h" -#include "Keywords.h" +#include "tools/Tools.h" +#include "tools/Keywords.h" namespace PLMD{ diff --git a/src/CLToolMain.cpp b/src/basic/CLToolMain.cpp similarity index 97% rename from src/CLToolMain.cpp rename to src/basic/CLToolMain.cpp index 7c9040022c87a643f4202ef31acfac1058d5ece2..968048fd0e30b08ffdb0e7820302b6b6a65ff38d 100644 --- a/src/CLToolMain.cpp +++ b/src/basic/CLToolMain.cpp @@ -19,14 +19,14 @@ 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 "PlumedConfig.h" -#include "PlumedException.h" -#include "PlumedCommunicator.h" +#include "config/PlumedConfig.h" +#include "tools/PlumedException.h" +#include "tools/PlumedCommunicator.h" #include "CLTool.h" #include "CLToolMain.h" #include "CLToolRegister.h" -#include "Tools.h" -#include "DLLoader.h" +#include "tools/Tools.h" +#include "tools/DLLoader.h" #include <string> #include <cstdlib> #include <cstdio> diff --git a/src/CLToolMain.h b/src/basic/CLToolMain.h similarity index 100% rename from src/CLToolMain.h rename to src/basic/CLToolMain.h diff --git a/src/CLToolRegister.cpp b/src/basic/CLToolRegister.cpp similarity index 99% rename from src/CLToolRegister.cpp rename to src/basic/CLToolRegister.cpp index b382de20d5b5d7063318035bc913fd6a8d2a7cff..7e2ca117300b3df0613b79bccf2591b6409e43d1 100644 --- a/src/CLToolRegister.cpp +++ b/src/basic/CLToolRegister.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "CLToolRegister.h" -#include "Tools.h" +#include "tools/Tools.h" #include "CLTool.h" #include <algorithm> #include <iostream> diff --git a/src/CLToolRegister.h b/src/basic/CLToolRegister.h similarity index 99% rename from src/CLToolRegister.h rename to src/basic/CLToolRegister.h index 7c13314612e0313201be2d6584c29f1e31c8e3d1..739acb19e37fed0b6713d8d3bda8893d2b5943e9 100644 --- a/src/CLToolRegister.h +++ b/src/basic/CLToolRegister.h @@ -27,7 +27,7 @@ #include <set> #include <vector> #include <iosfwd> -#include "Keywords.h" +#include "tools/Keywords.h" namespace PLMD{ diff --git a/src/Colvar.cpp b/src/basic/Colvar.cpp similarity index 100% rename from src/Colvar.cpp rename to src/basic/Colvar.cpp diff --git a/src/Colvar.h b/src/basic/Colvar.h similarity index 100% rename from src/Colvar.h rename to src/basic/Colvar.h diff --git a/src/ColvarAngle.cpp b/src/basic/ColvarAngle.cpp similarity index 100% rename from src/ColvarAngle.cpp rename to src/basic/ColvarAngle.cpp diff --git a/src/ColvarContactMap.cpp b/src/basic/ColvarContactMap.cpp similarity index 98% rename from src/ColvarContactMap.cpp rename to src/basic/ColvarContactMap.cpp index 9a9a0e4ce86d5288b117cd95edbc8a01f9966ba3..2c0e759c40d32ba37c975c70150b65e6f8e0d241 100644 --- a/src/ColvarContactMap.cpp +++ b/src/basic/ColvarContactMap.cpp @@ -20,9 +20,9 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "NeighborList.h" +#include "tools/NeighborList.h" #include "ActionRegister.h" -#include "SwitchingFunction.h" +#include "tools/SwitchingFunction.h" #include <string> #include <cmath> diff --git a/src/ColvarCoordination.cpp b/src/basic/ColvarCoordination.cpp similarity index 98% rename from src/ColvarCoordination.cpp rename to src/basic/ColvarCoordination.cpp index ebfa87d1bec38ce14babab5a53419059cc9b0c7b..6abe031b363cab676864919fae888f5657efad9d 100644 --- a/src/ColvarCoordination.cpp +++ b/src/basic/ColvarCoordination.cpp @@ -19,11 +19,11 @@ 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 "SwitchingFunction.h" +#include "tools/SwitchingFunction.h" #include "Colvar.h" #include "ActionRegister.h" -#include "NeighborList.h" -#include "PlumedCommunicator.h" +#include "tools/NeighborList.h" +#include "tools/PlumedCommunicator.h" #include <string> #include <cmath> diff --git a/src/ColvarDRMSD.cpp b/src/basic/ColvarDRMSD.cpp similarity index 99% rename from src/ColvarDRMSD.cpp rename to src/basic/ColvarDRMSD.cpp index 16462d1212d80489d20d4dbc20cea584e47964d9..577ef0c5b0e1c6e5be02fce8cb34809761ee12ce 100644 --- a/src/ColvarDRMSD.cpp +++ b/src/basic/ColvarDRMSD.cpp @@ -22,8 +22,8 @@ #include "Colvar.h" #include "PlumedMain.h" #include "ActionRegister.h" -#include "PDB.h" -#include "DRMSD.h" +#include "tools/PDB.h" +#include "tools/DRMSD.h" #include "Atoms.h" using namespace std; diff --git a/src/ColvarDipole.cpp b/src/basic/ColvarDipole.cpp similarity index 100% rename from src/ColvarDipole.cpp rename to src/basic/ColvarDipole.cpp diff --git a/src/ColvarDistance.cpp b/src/basic/ColvarDistance.cpp similarity index 100% rename from src/ColvarDistance.cpp rename to src/basic/ColvarDistance.cpp diff --git a/src/ColvarEnergy.cpp b/src/basic/ColvarEnergy.cpp similarity index 100% rename from src/ColvarEnergy.cpp rename to src/basic/ColvarEnergy.cpp diff --git a/src/ColvarGyration.cpp b/src/basic/ColvarGyration.cpp similarity index 99% rename from src/ColvarGyration.cpp rename to src/basic/ColvarGyration.cpp index 5c54da4a1fd5ff5982bfe851f2f81e9b5e57d1f4..dfa0a39ee4451f76aa78a4797547326b7aa9c695 100644 --- a/src/ColvarGyration.cpp +++ b/src/basic/ColvarGyration.cpp @@ -22,7 +22,7 @@ #include "Colvar.h" #include "ActionRegister.h" #include "PlumedMain.h" -#include "Matrix.h" +#include "tools/Matrix.h" #include <string> #include <cmath> diff --git a/src/ColvarPathMSD.cpp b/src/basic/ColvarPathMSD.cpp similarity index 100% rename from src/ColvarPathMSD.cpp rename to src/basic/ColvarPathMSD.cpp diff --git a/src/ColvarPathMSDBase.cpp b/src/basic/ColvarPathMSDBase.cpp similarity index 98% rename from src/ColvarPathMSDBase.cpp rename to src/basic/ColvarPathMSDBase.cpp index 56108be103cd2810c675c26129e41281a3e8e2b5..603bdbe6a48205aa53aebe05793d97ba0a526e98 100644 --- a/src/ColvarPathMSDBase.cpp +++ b/src/basic/ColvarPathMSDBase.cpp @@ -29,10 +29,10 @@ #include <cstring> #include <cassert> #include <iostream> -#include "PDB.h" -#include "RMSD.h" +#include "tools/PDB.h" +#include "tools/RMSD.h" #include "Atoms.h" -#include "Tools.h" +#include "tools/Tools.h" using namespace std; diff --git a/src/ColvarPathMSDBase.h b/src/basic/ColvarPathMSDBase.h similarity index 97% rename from src/ColvarPathMSDBase.h rename to src/basic/ColvarPathMSDBase.h index e3767007b1d7957cccee0fe2ab88eece8100f10d..cb2764fc63583dd1e1fb3c34ba1bc4d148348ae5 100644 --- a/src/ColvarPathMSDBase.h +++ b/src/basic/ColvarPathMSDBase.h @@ -33,10 +33,10 @@ #include <cstring> #include <cassert> #include <iostream> -#include "PDB.h" -#include "RMSD.h" +#include "tools/PDB.h" +#include "tools/RMSD.h" #include "Atoms.h" -#include "Tools.h" +#include "tools/Tools.h" using namespace std; diff --git a/src/ColvarPropertyMap.cpp b/src/basic/ColvarPropertyMap.cpp similarity index 100% rename from src/ColvarPropertyMap.cpp rename to src/basic/ColvarPropertyMap.cpp diff --git a/src/ColvarRMSD.cpp b/src/basic/ColvarRMSD.cpp similarity index 99% rename from src/ColvarRMSD.cpp rename to src/basic/ColvarRMSD.cpp index c1a87bb927a7051398129bf752996a319f2c1b0c..28d5397e6ca77c6bdb37144f806a9d323362ff16 100644 --- a/src/ColvarRMSD.cpp +++ b/src/basic/ColvarRMSD.cpp @@ -22,8 +22,8 @@ #include "Colvar.h" #include "PlumedMain.h" #include "ActionRegister.h" -#include "PDB.h" -#include "RMSD.h" +#include "tools/PDB.h" +#include "tools/RMSD.h" #include "Atoms.h" diff --git a/src/ColvarTemplate.cpp b/src/basic/ColvarTemplate.cpp similarity index 100% rename from src/ColvarTemplate.cpp rename to src/basic/ColvarTemplate.cpp diff --git a/src/ColvarTorsion.cpp b/src/basic/ColvarTorsion.cpp similarity index 99% rename from src/ColvarTorsion.cpp rename to src/basic/ColvarTorsion.cpp index bf614551f4bd181a3e09ba09aab03bb2394c137f..56134dee1bfdd7b1e837cf16990380b6a8de2433 100644 --- a/src/ColvarTorsion.cpp +++ b/src/basic/ColvarTorsion.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "ActionRegister.h" -#include "Torsion.h" +#include "tools/Torsion.h" #include <string> #include <cmath> diff --git a/src/ColvarVolume.cpp b/src/basic/ColvarVolume.cpp similarity index 100% rename from src/ColvarVolume.cpp rename to src/basic/ColvarVolume.cpp diff --git a/src/CubicInterpolation.cpp b/src/basic/CubicInterpolation.cpp similarity index 100% rename from src/CubicInterpolation.cpp rename to src/basic/CubicInterpolation.cpp diff --git a/src/CubicInterpolation.h b/src/basic/CubicInterpolation.h similarity index 99% rename from src/CubicInterpolation.h rename to src/basic/CubicInterpolation.h index cb17cda298581b6244d30366fef8264f153e86c4..9a42d9eb2dfc8449a456f64220414e59e2272432 100644 --- a/src/CubicInterpolation.h +++ b/src/basic/CubicInterpolation.h @@ -23,7 +23,7 @@ #define __PLUMED_CubitInterpolation_h #include <vector> -#include "Matrix.h" +#include "tools/Matrix.h" #include "Value.h" namespace PLMD { diff --git a/src/ExchangePatterns.cpp b/src/basic/ExchangePatterns.cpp similarity index 98% rename from src/ExchangePatterns.cpp rename to src/basic/ExchangePatterns.cpp index 3f3692f54b57d7a9c7f0b7763e3be1245ada3f18..c940084c92179d769bd81cd570d9b36d870b6d02 100644 --- a/src/ExchangePatterns.cpp +++ b/src/basic/ExchangePatterns.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ExchangePatterns.h" -#include "Random.h" +#include "tools/Random.h" using namespace std; diff --git a/src/ExchangePatterns.h b/src/basic/ExchangePatterns.h similarity index 100% rename from src/ExchangePatterns.h rename to src/basic/ExchangePatterns.h diff --git a/src/FlexibleBin.cpp b/src/basic/FlexibleBin.cpp similarity index 99% rename from src/FlexibleBin.cpp rename to src/basic/FlexibleBin.cpp index 0ad7e3ce3921993820c194af426f4f9a05f861db..a91ffea78cc85d07bd38e8566e73ad968c8a98b6 100644 --- a/src/FlexibleBin.cpp +++ b/src/basic/FlexibleBin.cpp @@ -24,7 +24,7 @@ #include <cmath> #include <iostream> #include <vector> -#include "Matrix.h" +#include "tools/Matrix.h" using namespace std; using namespace PLMD; diff --git a/src/FlexibleBin.h b/src/basic/FlexibleBin.h similarity index 100% rename from src/FlexibleBin.h rename to src/basic/FlexibleBin.h diff --git a/src/Function.cpp b/src/basic/Function.cpp similarity index 100% rename from src/Function.cpp rename to src/basic/Function.cpp diff --git a/src/Function.h b/src/basic/Function.h similarity index 100% rename from src/Function.h rename to src/basic/Function.h diff --git a/src/FunctionCombine.cpp b/src/basic/FunctionCombine.cpp similarity index 100% rename from src/FunctionCombine.cpp rename to src/basic/FunctionCombine.cpp diff --git a/src/FunctionFuncPathMSD.cpp b/src/basic/FunctionFuncPathMSD.cpp similarity index 99% rename from src/FunctionFuncPathMSD.cpp rename to src/basic/FunctionFuncPathMSD.cpp index 086e8df3d51b97d8aa48ec88fe8fa21dce26d316..2d239ff227cd9ff31541f9763b6ab109325c50dd 100644 --- a/src/FunctionFuncPathMSD.cpp +++ b/src/basic/FunctionFuncPathMSD.cpp @@ -27,7 +27,7 @@ #include <string> #include <cstring> #include <cassert> -//#include "ColvarRMSD.h" +//#include "Colvartools/RMSD.h" #include <iostream> using namespace std; diff --git a/src/FunctionMatheval.cpp b/src/basic/FunctionMatheval.cpp similarity index 100% rename from src/FunctionMatheval.cpp rename to src/basic/FunctionMatheval.cpp diff --git a/src/FunctionPiecewise.cpp b/src/basic/FunctionPiecewise.cpp similarity index 100% rename from src/FunctionPiecewise.cpp rename to src/basic/FunctionPiecewise.cpp diff --git a/src/FunctionSort.cpp b/src/basic/FunctionSort.cpp similarity index 100% rename from src/FunctionSort.cpp rename to src/basic/FunctionSort.cpp diff --git a/src/FunctionTarget.cpp b/src/basic/FunctionTarget.cpp similarity index 99% rename from src/FunctionTarget.cpp rename to src/basic/FunctionTarget.cpp index ddd5408c3ddd4c90e37f6f6fb131adeee7104689..2a3f2dee70dbc969965d2901cdf9c5b55f3e0787 100644 --- a/src/FunctionTarget.cpp +++ b/src/basic/FunctionTarget.cpp @@ -22,7 +22,7 @@ #include "Function.h" #include "PlumedMain.h" #include "ActionRegister.h" -#include "PDB.h" +#include "tools/PDB.h" #include "TargetDist.h" #include "Atoms.h" diff --git a/src/GREX.cpp b/src/basic/GREX.cpp similarity index 98% rename from src/GREX.cpp rename to src/basic/GREX.cpp index 42a7c408dc614d9ee949d55b5bae817efa012af5..9abf4d60ec90f2916e802395ebbbbead64427b5b 100644 --- a/src/GREX.cpp +++ b/src/basic/GREX.cpp @@ -22,8 +22,8 @@ #include "GREX.h" #include "PlumedMain.h" #include "Atoms.h" -#include "Tools.h" -#include "PlumedCommunicator.h" +#include "tools/Tools.h" +#include "tools/PlumedCommunicator.h" #include <sstream> using namespace std; diff --git a/src/GREX.h b/src/basic/GREX.h similarity index 100% rename from src/GREX.h rename to src/basic/GREX.h diff --git a/src/GenericCOM.cpp b/src/basic/GenericCOM.cpp similarity index 100% rename from src/GenericCOM.cpp rename to src/basic/GenericCOM.cpp diff --git a/src/GenericCenter.cpp b/src/basic/GenericCenter.cpp similarity index 100% rename from src/GenericCenter.cpp rename to src/basic/GenericCenter.cpp diff --git a/src/GenericDebug.cpp b/src/basic/GenericDebug.cpp similarity index 100% rename from src/GenericDebug.cpp rename to src/basic/GenericDebug.cpp diff --git a/src/GenericDumpAtoms.cpp b/src/basic/GenericDumpAtoms.cpp similarity index 98% rename from src/GenericDumpAtoms.cpp rename to src/basic/GenericDumpAtoms.cpp index 3343080eb1a8ee8c62f5f6e17c8c14c851d6fba2..670338e96b53483fcbb877ac2b56735c8fedcc9d 100644 --- a/src/GenericDumpAtoms.cpp +++ b/src/basic/GenericDumpAtoms.cpp @@ -22,8 +22,8 @@ #include "ActionAtomistic.h" #include "ActionPilot.h" #include "ActionRegister.h" -#include "Pbc.h" -#include "PlumedFile.h" +#include "tools/Pbc.h" +#include "tools/PlumedFile.h" #include "PlumedMain.h" #include "Atoms.h" #include "Units.h" diff --git a/src/GenericDumpDerivatives.cpp b/src/basic/GenericDumpDerivatives.cpp similarity index 98% rename from src/GenericDumpDerivatives.cpp rename to src/basic/GenericDumpDerivatives.cpp index f06ac6bdcbe678860d725277a865f22efa3e9755..02ff28941fdba335af35fc1d7a277ed9e7ac8661 100644 --- a/src/GenericDumpDerivatives.cpp +++ b/src/basic/GenericDumpDerivatives.cpp @@ -22,8 +22,8 @@ #include "ActionPilot.h" #include "ActionWithArguments.h" #include "ActionRegister.h" -#include "PlumedCommunicator.h" -#include "PlumedFile.h" +#include "tools/PlumedCommunicator.h" +#include "tools/PlumedFile.h" #include <cassert> using namespace std; diff --git a/src/GenericDumpForces.cpp b/src/basic/GenericDumpForces.cpp similarity index 98% rename from src/GenericDumpForces.cpp rename to src/basic/GenericDumpForces.cpp index a9542c5cb7b9bbb2fb05ea5f83b971eb42cbcaf6..e816e1f6ee61d0de3c475c214d01118029cd7620 100644 --- a/src/GenericDumpForces.cpp +++ b/src/basic/GenericDumpForces.cpp @@ -22,8 +22,8 @@ #include "ActionPilot.h" #include "ActionWithArguments.h" #include "ActionRegister.h" -#include "PlumedCommunicator.h" -#include "PlumedFile.h" +#include "tools/PlumedCommunicator.h" +#include "tools/PlumedFile.h" #include <cassert> using namespace std; diff --git a/src/GenericDumpProjections.cpp b/src/basic/GenericDumpProjections.cpp similarity index 97% rename from src/GenericDumpProjections.cpp rename to src/basic/GenericDumpProjections.cpp index 5c5457f77f56a33668331381184a906352561513..341d94983a81a01a238fbfa413670e6c06e89b15 100644 --- a/src/GenericDumpProjections.cpp +++ b/src/basic/GenericDumpProjections.cpp @@ -22,8 +22,8 @@ #include "ActionPilot.h" #include "ActionWithArguments.h" #include "ActionRegister.h" -#include "PlumedCommunicator.h" -#include "PlumedFile.h" +#include "tools/PlumedCommunicator.h" +#include "tools/PlumedFile.h" #include <cassert> using namespace std; diff --git a/src/GenericFlush.cpp b/src/basic/GenericFlush.cpp similarity index 100% rename from src/GenericFlush.cpp rename to src/basic/GenericFlush.cpp diff --git a/src/GenericGhostAtom.cpp b/src/basic/GenericGhostAtom.cpp similarity index 99% rename from src/GenericGhostAtom.cpp rename to src/basic/GenericGhostAtom.cpp index 29416634e45e36256cdda3ebaba564bc719372a6..9d6c9f162aa42dd1118cb486ec1bd9d0e0a35f49 100644 --- a/src/GenericGhostAtom.cpp +++ b/src/basic/GenericGhostAtom.cpp @@ -21,8 +21,8 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ActionWithVirtualAtom.h" #include "ActionRegister.h" -#include "Vector.h" -#include "PlumedException.h" +#include "tools/Vector.h" +#include "tools/PlumedException.h" using namespace std; diff --git a/src/GenericGroup.cpp b/src/basic/GenericGroup.cpp similarity index 100% rename from src/GenericGroup.cpp rename to src/basic/GenericGroup.cpp diff --git a/src/GenericPrint.cpp b/src/basic/GenericPrint.cpp similarity index 99% rename from src/GenericPrint.cpp rename to src/basic/GenericPrint.cpp index 0f61eded92d302f10f026d96c141d938aeaa6d1a..eb9f967bc5728b14704e657ed079bf75bb2a7271 100644 --- a/src/GenericPrint.cpp +++ b/src/basic/GenericPrint.cpp @@ -22,7 +22,7 @@ #include "ActionPilot.h" #include "ActionWithArguments.h" #include "ActionRegister.h" -#include "PlumedCommunicator.h" +#include "tools/PlumedCommunicator.h" using namespace std; diff --git a/src/GenericTime.cpp b/src/basic/GenericTime.cpp similarity index 100% rename from src/GenericTime.cpp rename to src/basic/GenericTime.cpp diff --git a/src/GenericWholeMolecules.cpp b/src/basic/GenericWholeMolecules.cpp similarity index 98% rename from src/GenericWholeMolecules.cpp rename to src/basic/GenericWholeMolecules.cpp index a53d69c670d8d555b1a5abf7958357e5f38c58db..8673e2051d29c05ddc67b270ff48d08251634078 100644 --- a/src/GenericWholeMolecules.cpp +++ b/src/basic/GenericWholeMolecules.cpp @@ -22,9 +22,9 @@ #include "ActionAtomistic.h" #include "ActionPilot.h" #include "ActionRegister.h" -#include "Vector.h" -#include "AtomNumber.h" -#include "Tools.h" +#include "tools/Vector.h" +#include "tools/AtomNumber.h" +#include "tools/Tools.h" #include "Atoms.h" #include "PlumedMain.h" #include "ActionSet.h" diff --git a/src/MDAtoms.cpp b/src/basic/MDAtoms.cpp similarity index 99% rename from src/MDAtoms.cpp rename to src/basic/MDAtoms.cpp index 71fe0b3c23e8fe6164969c3ddd62d5926dc1765e..018529454abf497ae8b875f1d2e270fd9ff39047 100644 --- a/src/MDAtoms.cpp +++ b/src/basic/MDAtoms.cpp @@ -22,8 +22,8 @@ #include <algorithm> #include <string> #include "MDAtoms.h" -#include "Tools.h" -#include "PlumedException.h" +#include "tools/Tools.h" +#include "tools/PlumedException.h" using namespace PLMD; using namespace std; diff --git a/src/MDAtoms.h b/src/basic/MDAtoms.h similarity index 98% rename from src/MDAtoms.h rename to src/basic/MDAtoms.h index 85f376c3a1ab2fb670f9e2d6887a520db5718bb4..cd5b0e4d434957d9292aefef987cac9f1bd7de5c 100644 --- a/src/MDAtoms.h +++ b/src/basic/MDAtoms.h @@ -22,8 +22,8 @@ #ifndef __PLUMED_MDAtoms_h #define __PLUMED_MDAtoms_h -#include "Tensor.h" -#include "Vector.h" +#include "tools/Tensor.h" +#include "tools/Vector.h" #include <vector> #include "Units.h" diff --git a/src/basic/Makefile b/src/basic/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..d3405a7179df67e5a44c131fcced93e76003f3f9 --- /dev/null +++ b/src/basic/Makefile @@ -0,0 +1,5 @@ +USE=config tools +BUILDAFTER=config + +# generic makefile +include ../maketools/make.module diff --git a/src/PlumedMain.cpp b/src/basic/PlumedMain.cpp similarity index 98% rename from src/PlumedMain.cpp rename to src/basic/PlumedMain.cpp index 63b9b31206bb4431b1093f562522b672a4ce405c..886e84c40b8fb28ec611dc24c316a61a3993f552 100644 --- a/src/PlumedMain.cpp +++ b/src/basic/PlumedMain.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "PlumedMain.h" -#include "Tools.h" +#include "tools/Tools.h" #include <cstring> #include "ActionPilot.h" #include "ActionWithValue.h" @@ -28,20 +28,20 @@ #include "ActionWithVirtualAtom.h" #include "Atoms.h" #include <set> -#include "PlumedConfig.h" +#include "config/PlumedConfig.h" #include "Colvar.h" #include <cstdlib> #include "ActionRegister.h" #include "GREX.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" #include "Atoms.h" #include "ActionSet.h" -#include "Log.h" -#include "DLLoader.h" -#include "PlumedCommunicator.h" +#include "tools/Log.h" +#include "tools/DLLoader.h" +#include "tools/PlumedCommunicator.h" #include "CLToolMain.h" -#include "Stopwatch.h" -#include "Citations.h" +#include "tools/Stopwatch.h" +#include "tools/Citations.h" #include "ExchangePatterns.h" using namespace PLMD; diff --git a/src/PlumedMain.h b/src/basic/PlumedMain.h similarity index 99% rename from src/PlumedMain.h rename to src/basic/PlumedMain.h index 1e087127a2c632c07da950233d4df15edcba7f07..b3fc8ab5c97f66d0293d889019a08bc68262a92f 100644 --- a/src/PlumedMain.h +++ b/src/basic/PlumedMain.h @@ -90,7 +90,7 @@ private: std::string MDEngine; /// Log stream Log& log; -/// Citations holder +/// tools/Citations.holder Citations& citations; /// Present step number. diff --git a/src/PlumedMainInitializer.cpp b/src/basic/PlumedMainInitializer.cpp similarity index 98% rename from src/PlumedMainInitializer.cpp rename to src/basic/PlumedMainInitializer.cpp index a340f9314e935da7c98b17e93d817b1905a581ca..67aca0d74b8bea243546ef395256af19c00f2341 100644 --- a/src/PlumedMainInitializer.cpp +++ b/src/basic/PlumedMainInitializer.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "PlumedMain.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" #include <cstdlib> using namespace PLMD; diff --git a/src/SetupMolInfo.cpp b/src/basic/SetupMolInfo.cpp similarity index 99% rename from src/SetupMolInfo.cpp rename to src/basic/SetupMolInfo.cpp index 3295f8fe8b2b3be24255d94f41fae31b28c2865d..ee04b5cfdffa7ef71771c01abe1011035f47b61e 100644 --- a/src/SetupMolInfo.cpp +++ b/src/basic/SetupMolInfo.cpp @@ -24,7 +24,7 @@ #include "ActionRegister.h" #include "ActionSet.h" #include "PlumedMain.h" -#include "PDB.h" +#include "tools/PDB.h" namespace PLMD { diff --git a/src/SetupMolInfo.h b/src/basic/SetupMolInfo.h similarity index 97% rename from src/SetupMolInfo.h rename to src/basic/SetupMolInfo.h index 9452ab98c4a9db430a1fa014c4cf5e06329ace6a..57e793c10f3b14f792060014864cef4cf62d1974 100644 --- a/src/SetupMolInfo.h +++ b/src/basic/SetupMolInfo.h @@ -24,7 +24,7 @@ #include "ActionSetup.h" #include "ActionAtomistic.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" namespace PLMD { diff --git a/src/SetupRestart.cpp b/src/basic/SetupRestart.cpp similarity index 98% rename from src/SetupRestart.cpp rename to src/basic/SetupRestart.cpp index 6adc3ea0c97a53b99b1d173bc244a556f03971d1..6e2d65cabbe9931222e14508a4701a7b23350938 100644 --- a/src/SetupRestart.cpp +++ b/src/basic/SetupRestart.cpp @@ -23,7 +23,7 @@ #include "ActionRegister.h" #include "PlumedMain.h" #include "Atoms.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" using namespace std; diff --git a/src/SetupUnits.cpp b/src/basic/SetupUnits.cpp similarity index 99% rename from src/SetupUnits.cpp rename to src/basic/SetupUnits.cpp index a3fd7b251640399c6ba56894374a4fb158a7577c..b834063ebd5ed0cee1335b453d0c9694ecab6adc 100644 --- a/src/SetupUnits.cpp +++ b/src/basic/SetupUnits.cpp @@ -23,7 +23,7 @@ #include "ActionRegister.h" #include "PlumedMain.h" #include "Atoms.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" using namespace std; diff --git a/src/TargetDist.cpp b/src/basic/TargetDist.cpp similarity index 99% rename from src/TargetDist.cpp rename to src/basic/TargetDist.cpp index 2c34f71c347f184cf9981592cd774143a5b68a7e..cc122cccc72c6f1cc3cfb3ad39f0033e8cbb2b9c 100644 --- a/src/TargetDist.cpp +++ b/src/basic/TargetDist.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "TargetDist.h" -#include "PDB.h" +#include "tools/PDB.h" #include "ActionWithValue.h" #include "Value.h" diff --git a/src/TargetDist.h b/src/basic/TargetDist.h similarity index 100% rename from src/TargetDist.h rename to src/basic/TargetDist.h diff --git a/src/Units.cpp b/src/basic/Units.cpp similarity index 98% rename from src/Units.cpp rename to src/basic/Units.cpp index a5057c17d0cc7202207c00df60d201d4c8fca966..05548f13d88e71671b130a85ac12aaf2e22d2dea 100644 --- a/src/Units.cpp +++ b/src/basic/Units.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Units.h" -#include "Tools.h" +#include "tools/Tools.h" using namespace std; diff --git a/src/Units.h b/src/basic/Units.h similarity index 100% rename from src/Units.h rename to src/basic/Units.h diff --git a/src/Value.cpp b/src/basic/Value.cpp similarity index 99% rename from src/Value.cpp rename to src/basic/Value.cpp index 3c6201348cbba15049045769df023024c56a1917..3699d74f68e47203d159b5668fab82024a125307 100644 --- a/src/Value.cpp +++ b/src/basic/Value.cpp @@ -24,7 +24,7 @@ #include "ActionAtomistic.h" #include "ActionWithArguments.h" #include "ActionWithVirtualAtom.h" -#include "PlumedException.h" +#include "tools/PlumedException.h" #include "Atoms.h" #include "PlumedMain.h" diff --git a/src/Value.h b/src/basic/Value.h similarity index 98% rename from src/Value.h rename to src/basic/Value.h index 34813647a31cfb482fbe899f5a0cbc2d84485d72..23c07eec81cc536113bec6d84a7f9a1927c7149b 100644 --- a/src/Value.h +++ b/src/basic/Value.h @@ -25,10 +25,10 @@ #include <vector> #include <string> #include <map> -#include "PlumedException.h" -#include "Tools.h" -#include "AtomNumber.h" -#include "Vector.h" +#include "tools/PlumedException.h" +#include "tools/Tools.h" +#include "tools/AtomNumber.h" +#include "tools/Vector.h" namespace PLMD{ diff --git a/src/VolumeSubcell.cpp b/src/basic/VolumeSubcell.cpp similarity index 100% rename from src/VolumeSubcell.cpp rename to src/basic/VolumeSubcell.cpp diff --git a/src/WithCmd.h b/src/basic/WithCmd.h similarity index 100% rename from src/WithCmd.h rename to src/basic/WithCmd.h diff --git a/src/basic/module.type b/src/basic/module.type new file mode 100644 index 0000000000000000000000000000000000000000..0b31619da490b1be9c1616597c37f1034d572b68 --- /dev/null +++ b/src/basic/module.type @@ -0,0 +1 @@ +always diff --git a/src/cltools/.gitignore b/src/cltools/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..4888552338441b5d99a97ec7a2cb2ce448e9e4e6 --- /dev/null +++ b/src/cltools/.gitignore @@ -0,0 +1,9 @@ +/* +# in this directory, only accept source, Makefile and README +!/.gitignore +!/*.c +!/*.cpp +!/*.h +!/Makefile +!/README +!/module.type diff --git a/src/CLToolDriver.cpp b/src/cltools/CLToolDriver.cpp similarity index 98% rename from src/CLToolDriver.cpp rename to src/cltools/CLToolDriver.cpp index 6199ed834ba18cc8e1232e699cb91c8ce51d5efb..17bb9c8dc567f805c260d3e8cf7506ce5baf2cba 100644 --- a/src/CLToolDriver.cpp +++ b/src/cltools/CLToolDriver.cpp @@ -19,17 +19,17 @@ 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 "CLTool.h" -#include "CLToolRegister.h" -#include "Tools.h" -#include "Plumed.h" -#include "PlumedCommunicator.h" -#include "Random.h" +#include "basic/CLTool.h" +#include "basic/CLToolRegister.h" +#include "tools/Tools.h" +#include "wrapper/Plumed.h" +#include "tools/PlumedCommunicator.h" +#include "tools/Random.h" #include <cstdio> #include <string> #include <vector> -#include "Units.h" -#include "PDB.h" +#include "basic/Units.h" +#include "tools/PDB.h" using namespace std; diff --git a/src/CLToolInfo.cpp b/src/cltools/CLToolInfo.cpp similarity index 94% rename from src/CLToolInfo.cpp rename to src/cltools/CLToolInfo.cpp index 90367cfcb75d3589f4cc198ae2bdd2c175dbb183..7e4cf431d1c3138d69c26a0098e173b425438cbc 100644 --- a/src/CLToolInfo.cpp +++ b/src/cltools/CLToolInfo.cpp @@ -19,10 +19,10 @@ 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 "CLTool.h" -#include "CLToolRegister.h" -#include "Tools.h" -#include "PlumedConfig.h" +#include "basic/CLTool.h" +#include "basic/CLToolRegister.h" +#include "tools/Tools.h" +#include "config/PlumedConfig.h" #include <cstdio> #include <string> #include <vector> @@ -82,7 +82,7 @@ int CLToolInfo::main(FILE* in, FILE*out,PlumedCommunicator& pc){ if(printconfiguration){ static const unsigned char conf [] ={ -#include "Makefile.conf.xxd" +#include "config/Makefile.conf.xxd" , 0x00 }; fprintf(out,"%s",conf); return 0; diff --git a/src/CLToolManual.cpp b/src/cltools/CLToolManual.cpp similarity index 94% rename from src/CLToolManual.cpp rename to src/cltools/CLToolManual.cpp index fdc92f433f42f27e81ad5ec383dabf623eb1e8e2..cddc0b4bb7e01f675f3b16245c8d38e0b78d07cd 100644 --- a/src/CLToolManual.cpp +++ b/src/cltools/CLToolManual.cpp @@ -19,11 +19,11 @@ 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 "CLTool.h" -#include "CLToolRegister.h" -#include "Tools.h" -#include "PlumedConfig.h" -#include "ActionRegister.h" +#include "basic/CLTool.h" +#include "basic/CLToolRegister.h" +#include "tools/Tools.h" +#include "config/PlumedConfig.h" +#include "basic/ActionRegister.h" #include <cstdio> #include <string> #include <vector> diff --git a/src/CLToolSimpleMD.cpp b/src/cltools/CLToolSimpleMD.cpp similarity index 99% rename from src/CLToolSimpleMD.cpp rename to src/cltools/CLToolSimpleMD.cpp index 687b384424c894a12f765132bdf22e0ca11a8188..d852465fa34b27d6c450c1009a20df6f2e7ff2a5 100644 --- a/src/CLToolSimpleMD.cpp +++ b/src/cltools/CLToolSimpleMD.cpp @@ -19,11 +19,11 @@ 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 "CLTool.h" -#include "CLToolRegister.h" -#include "Plumed.h" -#include "Vector.h" -#include "Random.h" +#include "basic/CLTool.h" +#include "basic/CLToolRegister.h" +#include "wrapper/Plumed.h" +#include "tools/Vector.h" +#include "tools/Random.h" #include <string> #include <cstdio> #include <cmath> diff --git a/src/CLToolTemplateGenerator.cpp b/src/cltools/CLToolTemplateGenerator.cpp similarity index 95% rename from src/CLToolTemplateGenerator.cpp rename to src/cltools/CLToolTemplateGenerator.cpp index d9cfcb37f3ba5a8f9dce6993ce057a3e53e92616..37d347b7e1f6b0f8fb9d1568654d5a79183c4dde 100644 --- a/src/CLToolTemplateGenerator.cpp +++ b/src/cltools/CLToolTemplateGenerator.cpp @@ -19,11 +19,11 @@ 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 "CLTool.h" -#include "CLToolRegister.h" -#include "Tools.h" -#include "PlumedConfig.h" -#include "ActionRegister.h" +#include "basic/CLTool.h" +#include "basic/CLToolRegister.h" +#include "tools/Tools.h" +//#include "PlumedConfig.h" +#include "basic/ActionRegister.h" #include <cstdio> #include <string> #include <vector> diff --git a/src/cltools/Makefile b/src/cltools/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..32cb268c556c3c8548998566133580ce68d8ece3 --- /dev/null +++ b/src/cltools/Makefile @@ -0,0 +1,5 @@ +USE=basic wrapper config tools +BUILDAFTER=config + +# generic makefile +include ../maketools/make.module diff --git a/src/cltools/module.type b/src/cltools/module.type new file mode 100644 index 0000000000000000000000000000000000000000..fc25731b66113b18d1a475c4aacc51104db7f883 --- /dev/null +++ b/src/cltools/module.type @@ -0,0 +1 @@ +default-on diff --git a/src/config/.gitignore b/src/config/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..2ad116689535c04cb92ae67dffa1bfd1369298bb --- /dev/null +++ b/src/config/.gitignore @@ -0,0 +1,2 @@ +/compile_options.sh +/PlumedConfig.h diff --git a/src/config/Makefile b/src/config/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..980ea530c21536c90cbe9e88522cfa0f04e615b3 --- /dev/null +++ b/src/config/Makefile @@ -0,0 +1,31 @@ + +# include the machine dependent configuration +-include ../../Makefile.conf + +# default target +.PHONY: all +all: PlumedConfig.h Makefile.conf.xxd compile_options.sh + +# file to import compilation options inside c++ +PlumedConfig.h: PlumedConfig.h.in ../../Makefile.conf + @echo Building PlumedConfig.h, an includable c++ header with some compilation options + @sed "s/@SOEXT@/$(SOEXT)/g" $< | \ + sed "s|@PLUMED_ROOT@|$(CURDIR:src/config=)|g" > $@ + +Makefile.conf.xxd: ../../Makefile.conf + cat ../../Makefile.conf | xxd -i > Makefile.conf.xxd + +# file to import compilation options inside a bash script +compile_options.sh: + @echo Building compile_options.sh, a sourceable bash script with some compilation options + @echo "compile='"$(CXX) -c -I$(realpath .) $(CPPFLAGS) $(CXXFLAGS) -o"'" > $@ + @echo "link='"$(LDSO) -o"'" >> $@ + @echo "soext='"$(SOEXT)"'" >> $@ + +.PHONY: clean +clean: + rm -f PlumedConfig.h compile_options.sh + rm -f $(CLEANLIST) + +# generic makefile rules +include ../maketools/make.rules diff --git a/src/PlumedConfig.h.in b/src/config/PlumedConfig.h.in similarity index 100% rename from src/PlumedConfig.h.in rename to src/config/PlumedConfig.h.in diff --git a/src/header.sh b/src/header.sh index 46f5301b64ef1112441ef8dbb3934616c21101ee..ec032aef98e9ac4b8e1022ccf48d55283af62529 100755 --- a/src/header.sh +++ b/src/header.sh @@ -1,7 +1,7 @@ # This script adds a LGPL header to all the source files # If the header is already present, it does not touch the file # Please run it whenever you add a new file so as to keep copyright info there! -for file in *.c *.cpp *.h PlumedConfig.h.in +for file in */*.c */*.cpp */*.h */PlumedConfig.h.in do if [ $file == "PlumedConfig.h" ] ; then diff --git a/imd/.gitignore b/src/imd/.gitignore similarity index 70% rename from imd/.gitignore rename to src/imd/.gitignore index a5a5805b54c189f6af8512b79d885eac832346ff..b6c9587b87db65b7e5b52417cc8d58ad830fb4b2 100644 --- a/imd/.gitignore +++ b/src/imd/.gitignore @@ -2,3 +2,4 @@ /*.h /Makefile.conf /imdapi* +!/module.type diff --git a/imd/ActionIMD.cpp b/src/imd/ActionIMD.cpp similarity index 93% rename from imd/ActionIMD.cpp rename to src/imd/ActionIMD.cpp index 7c6507b8265145b5f56ee125a297002a624b3098..80f4805866deede649f4fbca3a088b2da3e35615 100644 --- a/imd/ActionIMD.cpp +++ b/src/imd/ActionIMD.cpp @@ -1,9 +1,9 @@ -#include "../src/ActionRegister.h" -#include "../src/ActionAtomistic.h" -#include "../src/ActionPilot.h" -#include "../src/PlumedMain.h" -#include "../src/Atoms.h" -#include "../src/PlumedException.h" +#include "../basic/ActionRegister.h" +#include "../basic/ActionAtomistic.h" +#include "../basic/ActionPilot.h" +#include "../basic/PlumedMain.h" +#include "../basic/Atoms.h" +#include "../tools/PlumedException.h" #include <unistd.h> extern "C" { @@ -229,7 +229,7 @@ void IMD::receive(){ void IMD::calculate(){ if(comm.Get_rank()==0 && connected && plumed.getStep()%transferRate==0 && vmdsock_selwrite(clientsock,0)) { - double scale=10.0*plumed.getAtoms().getUnits().length; + double scale=10.0*plumed.getAtoms().getUnits().getLength(); Vector ref; for(int i=0;i<natoms;i++){ Vector pos=getPosition(i); @@ -246,8 +246,8 @@ void IMD::apply(){ std::vector<Vector> & f(modifyForces()); - const double scale=4.184/plumed.getAtoms().getUnits().energy - /(0.1/plumed.getAtoms().getUnits().length)*fscale; + const double scale=4.184/plumed.getAtoms().getUnits().getEnergy() + /(0.1/plumed.getAtoms().getUnits().getLength())*fscale; for(unsigned i=0;i<f.size();i++){ f[i][0]=forces[3*i+0]*getStride()*scale; diff --git a/imd/Makefile b/src/imd/Makefile similarity index 85% rename from imd/Makefile rename to src/imd/Makefile index 06b86b06c8a90785b5b4d223fc7ac11aa5791a9a..2d510ae4cf4ccc022b476a6a73777fc75ce589fb 100644 --- a/imd/Makefile +++ b/src/imd/Makefile @@ -1,9 +1,9 @@ --include ../Makefile.conf +-include ../../Makefile.conf all: libimd.$(SOEXT) libimd.$(SOEXT): imd.o vmdsock.o ActionIMD.o - $(LDSO) -o $@ $^ -lnsl + $(LDSO) -o $@ $^ # -lnsl vmdsock.c imd.c vmdsock.h imd.h: imdapi.tar.gz tar xzOf imdapi.tar.gz imdapi/$@ > $@ @@ -18,5 +18,3 @@ clean: rm -fr imdapi.tar.gz *.c *.h *.$(SOEXT) *.o - - diff --git a/src/imd/module.type b/src/imd/module.type new file mode 100644 index 0000000000000000000000000000000000000000..de832730330473a1870bd368868640da677460ae --- /dev/null +++ b/src/imd/module.type @@ -0,0 +1 @@ +default-off diff --git a/src/lib/.gitignore b/src/lib/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..7256f01dec187a147fb6611712e64429ef12a160 --- /dev/null +++ b/src/lib/.gitignore @@ -0,0 +1,6 @@ +/Plumed.inc* +/compile_options.sh +/plumed-static +/plumed-shared +/plumed-runtime +/plumed diff --git a/src/lib/Makefile b/src/lib/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..6314ff9103c56c98988e65e8020a0b5c52b05df2 --- /dev/null +++ b/src/lib/Makefile @@ -0,0 +1,135 @@ +# here we build the list of modules to be linked in plumedKernel +KERNEL_MODULES=$(addprefix ../,$(shell ../maketools/find_modules.sh)) + +# This adds modules which are built anyway and linked with some ad hoc procedure +DIRS=$(sort ../config ../wrapper ../main $(KERNEL_MODULES)) + + +# include the machine dependent configuration +-include ../../Makefile.conf + +# if machine dependent configuration has been found: +ifdef GCCDEP + +# source for plumed wrapper +SRC_WRAPPER=../wrapper/PlumedStatic.cpp + +# source for plumed dynamic wrapper +SRC_DYNAMIC_WRAPPER=../wrapper/Plumed.c + +# source for plumed main program +# this should not be linked into libraries +SRC_MAIN=../main/main.cpp + +# source for plumed kernel +# everything else +SRC_KERNEL=$(shell for dir in $(KERNEL_MODULES) ; do ls $$dir/*.{c,cpp} 2>/dev/null ; done) + +# corresponding objects: +OBJ_WRAPPER=../wrapper/PlumedStatic.o +OBJ_DYNAMIC_WRAPPER=../wrapper/Plumed.o +OBJ_MAIN=$(SRC_MAIN:.cpp=.o) +XXX=$(SRC_KERNEL:.cpp=.o) +OBJ_KERNEL=$(XXX:.c=.o) +ALL_OBJ=$(OBJ_KERNEL) $(OBJ_WRAPPER) $(OBJ_DYNAMIC_WRAPPER) $(OBJ_MAIN) + +# plumed kernel +PLUMED_KERNEL=libplumedKernel.$(SOEXT) + +# plumed library (kernel + wrapper) +PLUMED_SHARED_OBJ=libplumed.$(SOEXT) + +# plumed main exec +PLUMED_MAIN_STATIC=plumed +PLUMED_MAIN_SHARED=plumed-shared +PLUMED_MAIN_RUNTIME=plumed-runtime + +.PHONY: all dirs $(DIRS) +all: + @echo First making other dirs $(DIRS) + $(MAKE) dirs + $(MAKE) lib + +dirs: $(DIRS) + +$(DIRS): + $(MAKE) -C $@ + + +# default target +.PHONY: lib +lib: $(PLUMED_KERNEL) $(PLUMED_SHARED_OBJ) $(OBJ_WRAPPER) \ + $(PLUMED_MAIN_STATIC) $(PLUMED_MAIN_SHARED) $(PLUMED_MAIN_RUNTIME) \ + Plumed.inc Plumed.inc.runtime Plumed.inc.shared Plumed.inc.static + +$(PLUMED_KERNEL):$(OBJ_KERNEL) + $(LDSO) -o $@ $^ $(DYNAMIC_LIBS) + +$(PLUMED_SHARED_OBJ): $(OBJ_KERNEL) $(OBJ_WRAPPER) + $(LDSO) -o $@ $^ $(DYNAMIC_LIBS) + +$(PLUMED_MAIN_STATIC): $(OBJ_MAIN) $(OBJ_KERNEL) $(OBJ_WRAPPER) + $(LD) $(LDFLAGS) $^ -o $@ $(LIBS) $(DYNAMIC_LIBS) + +$(PLUMED_MAIN_SHARED): $(OBJ_MAIN) $(PLUMED_SHARED_OBJ) + $(LD) $(LDFLAGS) $(OBJ_MAIN) $(realpath $(PLUMED_SHARED_OBJ)) -o $@ $(LIBS) + +$(PLUMED_MAIN_RUNTIME): $(OBJ_MAIN) $(OBJ_DYNAMIC_WRAPPER) + $(LD) $(LDFLAGS) $^ -o $@ $(LIBS) + +Plumed.inc: $(OBJ_KERNEL) $(OBJ_WRAPPER) $(PLUMED_SHARED_OBJ) $(OBJ_DYNAMIC_WRAPPER) + @echo Building Plumed.inc + @echo "PLUMED_INCLUDE="-I$(realpath ../../include) > $@ + @echo "PLUMED_RUNTIME_LOAD=" $(realpath $(OBJ_DYNAMIC_WRAPPER)) $(LIBS) $(LDFLAGS) >> $@ + @echo "PLUMED_STATIC_LOAD=" $(realpath $(OBJ_KERNEL)) $(realpath $(OBJ_WRAPPER)) $(LIBS) $(DYNAMIC_LIBS) $(LDFLAGS) >> $@ + @echo "PLUMED_SHARED_LOAD=" $(realpath $(PLUMED_SHARED_OBJ)) $(LIBS) $(LDFLAGS) >> $@ + @echo "PLUMED_RUNTIME_DEPENDENCIES=" >> $@ + @echo "PLUMED_STATIC_DEPENDENCIES=" $(realpath $(OBJ_KERNEL)) $(realpath $(OBJ_WRAPPER)) >> $@ + @echo "PLUMED_SHARED_DEPENDENCIES=" $(realpath $(PLUMED_SHARED_OBJ)) >> $@ + +Plumed.inc.runtime: Plumed.inc + @echo Building Plumed.inc, runtime-linking version + @echo "# PLUMED: runtime installation" > $@ + @cat $< >> $@ + @echo PLUMED_LOAD= '$$(PLUMED_RUNTIME_LOAD)' >> $@ + @echo PLUMED_DEPENDENCIES= '$$(PLUMED_RUNTIME_DEPENDENCIES)' >> $@ + +Plumed.inc.static: Plumed.inc + @echo Building Plumed.inc, static version + @echo "# PLUMED: static installation" > $@ + @cat $< >> $@ + @echo PLUMED_LOAD= '$$(PLUMED_STATIC_LOAD)' >> $@ + @echo PLUMED_DEPENDENCIES= '$$(PLUMED_STATIC_DEPENDENCIES)' >> $@ + +Plumed.inc.shared: Plumed.inc + @echo Building Plumed.inc, shared version + @echo "# PLUMED: shared installation" > $@ + @cat $< >> $@ + @echo PLUMED_LOAD= '$$(PLUMED_SHARED_LOAD)' >> $@ + @echo PLUMED_DEPENDENCIES= '$$(PLUMED_SHARED_DEPENDENCIES)' >> $@ + +# Individual dependencies + +-include $(ALL_DEP) + +# if machine dependent configuration has not been found: +else + +.PHONY: error +error: + @echo No configuration available + @echo First run ./configure.sh in the root directory +endif + +# this target is available anyway + +.PHONY: clean +clean: + rm -f $(CLEANLIST) + rm -f $(PLUMED_MAIN_STATIC) $(PLUMED_MAIN_SHARED) $(PLUMED_MAIN_RUNTIME) + rm -f Plumed.inc* + +# generic makefile rules +include ../maketools/make.rules + + diff --git a/src/main/.gitignore b/src/main/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..8d811aa9a0c5c5a16324eb236372798c63875988 --- /dev/null +++ b/src/main/.gitignore @@ -0,0 +1,8 @@ +/* +# in this directory, only accept source, Makefile and README +!/.gitignore +!/*.c +!/*.cpp +!/*.h +!/Makefile +!/README diff --git a/src/main/Makefile b/src/main/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..dba875b5ad4e5c9b0d74290af8197612938f21d6 --- /dev/null +++ b/src/main/Makefile @@ -0,0 +1,4 @@ +USE=wrapper +BUILDAFTER=config +# generic makefile +include ../maketools/make.module diff --git a/src/main.cpp b/src/main/main.cpp similarity index 98% rename from src/main.cpp rename to src/main/main.cpp index f6824cb28131f3f94eb3dcd0fb86376204f6171e..bec8db5cf0c60b9e55db40ddd3406339f3bb097a 100644 --- a/src/main.cpp +++ b/src/main/main.cpp @@ -19,7 +19,7 @@ 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 "Plumed.h" +#include "wrapper/Plumed.h" #include <cstring> #ifdef __PLUMED_MPI diff --git a/src/maketools/find_modules.sh b/src/maketools/find_modules.sh new file mode 100755 index 0000000000000000000000000000000000000000..db0938fdaa34c042b386bcf50e94a1109e355854 --- /dev/null +++ b/src/maketools/find_modules.sh @@ -0,0 +1,16 @@ +#!/bin/bash +# sort ../basic ../tools $(shell for d in $(MODULES) ; do test -f ../$$d.off || echo ../$$d ; done ; for dir in ../* ; do test -d $$dir && test -e $$dir.on && echo $$dir ; done + +cd ../ +for dir in * +do + + if test -f $dir/module.type + then + case "$(cat "$dir/module.type")" in + (always) echo $dir ;; + (default-on) test -f $dir.off || echo $dir ;; + (default-off) test -f $dir.on && echo $dir ;; + esac + fi +done diff --git a/src/maketools/make.common b/src/maketools/make.common new file mode 100644 index 0000000000000000000000000000000000000000..b2c36de0378bf7fdc2393d76d099e0086c0d6686 --- /dev/null +++ b/src/maketools/make.common @@ -0,0 +1 @@ +TMPSUF=*~ *.tmp *.xxd *.o diff --git a/src/maketools/make.module b/src/maketools/make.module new file mode 100644 index 0000000000000000000000000000000000000000..e51d8ed48266ad00278472e3bb9efa9fc1321fa5 --- /dev/null +++ b/src/maketools/make.module @@ -0,0 +1,58 @@ +# +# This is a generic makefile which will work for any +# subpackage which just depends on config/ +# It just compiles objects locally +# + +# include the machine dependent configuration +-include ../../Makefile.conf + +# if machine dependent configuration has been found: +ifdef GCCDEP + +# source for plumed kernel +SRC=$(wildcard *.cpp) + +# corresponding objects: +OBJ=$(SRC:.cpp=.o) + +# dependency files for all c++ sources +DEP=$(addprefix deps/,$(SRC:.cpp=.d)) + +# default target +.PHONY: all + +all: + @echo Creating links to other here to simplify .h inclusion: + @for dir in $(USE) ; do test -L $$dir || ln -s ../$$dir . && echo " " $$dir ; done + @echo Building dependencies + @for dir in $(BUILDAFTER) ; do echo " " $$dir ; cd ../$$dir ; $(MAKE) ; cd - ; done + $(MAKE) obj + +.PHONY: obj +obj: $(OBJ) + +$(DEP): ../config/PlumedConfig.h ../config/Makefile.conf.xxd + +-include $(DEP) + +# if machine dependent configuration has not been found: +else + +.PHONY: error +error: + @echo No configuration available + @echo First run ./configure.sh in the root directory +endif + +# this target is available anyway + +.PHONY: clean +clean: + for file in * ; do test -L $$file && rm $$file ; done + rm -fr deps + rm -f $(CLEANLIST) + +# generic makefile rules +include ../maketools/make.rules + diff --git a/src/maketools/make.rules b/src/maketools/make.rules new file mode 100644 index 0000000000000000000000000000000000000000..bb01ceb2d19fcd9e40705715651a3b79f50a1100 --- /dev/null +++ b/src/maketools/make.rules @@ -0,0 +1,26 @@ +# this compiler is used for dependencies generation +# if unset, use normal CXX +ifndef CXXDEP +CXXDEP=$(CXX) +endif + +# rule for c++ +%.o: %.cpp + $(CXXDEP) -c -MM -MF$*.d $(CPPFLAGS) $(CXXFLAGS) $*.cpp + @cp -f $*.d $*.d.tmp + @-test -d deps || mkdir deps + @sed -e 's/.*://' -e 's/\\$$//' < $*.d.tmp | fmt -1 | \ + sed -e 's/^ *//' -e 's/$$/:/' >> $*.d + @mv $*.d deps/$*.d + @rm -f $*.d.tmp +ifndef XLF + $(CXX) -c $(CPPFLAGS) $(CXXFLAGS) $*.cpp -o $*.o +endif + +# rule for c +%.o: %.c + $(CC) -c $(CPPFLAGS) $(CFLAGS) $*.c -o $*.o + +# +CLEANLIST=*~ *.tmp *.xxd *.o *.so *.dylib + diff --git a/src/multicolvar/.gitignore b/src/multicolvar/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..4888552338441b5d99a97ec7a2cb2ce448e9e4e6 --- /dev/null +++ b/src/multicolvar/.gitignore @@ -0,0 +1,9 @@ +/* +# in this directory, only accept source, Makefile and README +!/.gitignore +!/*.c +!/*.cpp +!/*.h +!/Makefile +!/README +!/module.type diff --git a/src/ActionWithDistribution.cpp b/src/multicolvar/ActionWithDistribution.cpp similarity index 100% rename from src/ActionWithDistribution.cpp rename to src/multicolvar/ActionWithDistribution.cpp diff --git a/src/ActionWithDistribution.h b/src/multicolvar/ActionWithDistribution.h similarity index 97% rename from src/ActionWithDistribution.h rename to src/multicolvar/ActionWithDistribution.h index ca6d6a62cc7405b9d1907703a752701ae604b724..687f4039c7ed54d1ece3bf747adecf10660e1e76 100644 --- a/src/ActionWithDistribution.h +++ b/src/multicolvar/ActionWithDistribution.h @@ -22,10 +22,10 @@ #ifndef __PLUMED_ActionWithDistribution_h #define __PLUMED_ActionWithDistribution_h -#include "ActionWithValue.h" -#include "ActionAtomistic.h" -#include "PlumedException.h" -#include "DynamicList.h" +#include "basic/ActionWithValue.h" +#include "basic/ActionAtomistic.h" +#include "tools/PlumedException.h" +#include "tools/DynamicList.h" #include <vector> namespace PLMD{ diff --git a/src/ColvarAlphaRMSD.cpp b/src/multicolvar/ColvarAlphaRMSD.cpp similarity index 98% rename from src/ColvarAlphaRMSD.cpp rename to src/multicolvar/ColvarAlphaRMSD.cpp index 18a229a971d6a690b64eabf830b8ae7c6628e84e..7403ffb1705d6df43916f62e74126f52eb617335 100644 --- a/src/ColvarAlphaRMSD.cpp +++ b/src/multicolvar/ColvarAlphaRMSD.cpp @@ -20,9 +20,9 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvarSecondaryStructureRMSD.h" -#include "ActionRegister.h" -#include "PlumedMain.h" -#include "Atoms.h" +#include "basic/ActionRegister.h" +#include "basic/PlumedMain.h" +#include "basic/Atoms.h" namespace PLMD { diff --git a/src/ColvarAntibetaRMSD.cpp b/src/multicolvar/ColvarAntibetaRMSD.cpp similarity index 99% rename from src/ColvarAntibetaRMSD.cpp rename to src/multicolvar/ColvarAntibetaRMSD.cpp index 8198b1c1e70375b0b8523fc26f594b5b9c08e629..e8ee481facd904eafec9bfdb30a835fd35120866 100644 --- a/src/ColvarAntibetaRMSD.cpp +++ b/src/multicolvar/ColvarAntibetaRMSD.cpp @@ -20,9 +20,9 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvarSecondaryStructureRMSD.h" -#include "ActionRegister.h" -#include "PlumedMain.h" -#include "Atoms.h" +#include "basic/ActionRegister.h" +#include "basic/PlumedMain.h" +#include "basic/Atoms.h" namespace PLMD { diff --git a/src/ColvarParabetaRMSD.cpp b/src/multicolvar/ColvarParabetaRMSD.cpp similarity index 99% rename from src/ColvarParabetaRMSD.cpp rename to src/multicolvar/ColvarParabetaRMSD.cpp index 109843d42f80a5485fab7e5fd8ce390f8b9331b8..af2dc853ae0c676a4e7dd68b89b5ad33ea0be0d5 100644 --- a/src/ColvarParabetaRMSD.cpp +++ b/src/multicolvar/ColvarParabetaRMSD.cpp @@ -20,9 +20,9 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvarSecondaryStructureRMSD.h" -#include "ActionRegister.h" -#include "PlumedMain.h" -#include "Atoms.h" +#include "basic/ActionRegister.h" +#include "basic/PlumedMain.h" +#include "basic/Atoms.h" namespace PLMD { diff --git a/src/FunctionVessel.cpp b/src/multicolvar/FunctionVessel.cpp similarity index 100% rename from src/FunctionVessel.cpp rename to src/multicolvar/FunctionVessel.cpp diff --git a/src/FunctionVessel.h b/src/multicolvar/FunctionVessel.h similarity index 100% rename from src/FunctionVessel.h rename to src/multicolvar/FunctionVessel.h diff --git a/src/multicolvar/Makefile b/src/multicolvar/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..ab0b34afd25289a92a0e3070cc461ab483230d0b --- /dev/null +++ b/src/multicolvar/Makefile @@ -0,0 +1,5 @@ +USE=basic tools +BUILDAFTER=config + +# generic makefile +include ../maketools/make.module diff --git a/src/MultiColvar.cpp b/src/multicolvar/MultiColvar.cpp similarity index 99% rename from src/MultiColvar.cpp rename to src/multicolvar/MultiColvar.cpp index 831e67b196b0bd4248cd53e96e9e55dcdd652287..dd95e56af642831fc04e962d664af5d102aefc70 100644 --- a/src/MultiColvar.cpp +++ b/src/multicolvar/MultiColvar.cpp @@ -20,11 +20,11 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvar.h" -#include "PlumedMain.h" -#include "ActionSet.h" -#include "SetupMolInfo.h" +#include "basic/PlumedMain.h" +#include "basic/ActionSet.h" +#include "basic/SetupMolInfo.h" #include "Vessel.h" -#include "Pbc.h" +#include "tools/Pbc.h" #include <vector> #include <string> diff --git a/src/MultiColvar.h b/src/multicolvar/MultiColvar.h similarity index 99% rename from src/MultiColvar.h rename to src/multicolvar/MultiColvar.h index 76b12a028c31e375dd46fe42314c3e9c1b310640..4fd5887ba1ff7e563d5b2693fbf5cec8eea5447e 100644 --- a/src/MultiColvar.h +++ b/src/multicolvar/MultiColvar.h @@ -22,8 +22,8 @@ #ifndef __PLUMED_MultiColvar_h #define __PLUMED_MultiColvar_h -#include "ActionAtomistic.h" -#include "ActionWithValue.h" +#include "basic/ActionAtomistic.h" +#include "basic/ActionWithValue.h" #include "ActionWithDistribution.h" #include <vector> diff --git a/src/MultiColvarCoordination.cpp b/src/multicolvar/MultiColvarCoordination.cpp similarity index 98% rename from src/MultiColvarCoordination.cpp rename to src/multicolvar/MultiColvarCoordination.cpp index cbd354ba04499862fd2be24bdcf7a5d7ba94f241..ca5af54e4316660d2b6a8c4a69da5fb52e882fec 100644 --- a/src/MultiColvarCoordination.cpp +++ b/src/multicolvar/MultiColvarCoordination.cpp @@ -20,9 +20,9 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvar.h" -#include "NeighborList.h" -#include "ActionRegister.h" -#include "SwitchingFunction.h" +#include "tools/NeighborList.h" +#include "basic/ActionRegister.h" +#include "tools/SwitchingFunction.h" #include <string> #include <cmath> diff --git a/src/MultiColvarDensity.cpp b/src/multicolvar/MultiColvarDensity.cpp similarity index 98% rename from src/MultiColvarDensity.cpp rename to src/multicolvar/MultiColvarDensity.cpp index ce714c96bb3e8fc3b712ff2e1e272b76eb5a8dfb..1a24e59cdf7634f3a6bf6a5cc2b37d9dcf9fadb0 100644 --- a/src/MultiColvarDensity.cpp +++ b/src/multicolvar/MultiColvarDensity.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvar.h" -#include "ActionRegister.h" +#include "basic/ActionRegister.h" #include <string> #include <cmath> diff --git a/src/MultiColvarDistance.cpp b/src/multicolvar/MultiColvarDistance.cpp similarity index 99% rename from src/MultiColvarDistance.cpp rename to src/multicolvar/MultiColvarDistance.cpp index 16aec846763cb517cc564202db6eeafe45f1c1ed..f9262651f76b8f4391fc232423dfab8b8bd1aa78 100644 --- a/src/MultiColvarDistance.cpp +++ b/src/multicolvar/MultiColvarDistance.cpp @@ -20,7 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvar.h" -#include "ActionRegister.h" +#include "basic/ActionRegister.h" #include <string> #include <cmath> diff --git a/src/MultiColvarSecondaryStructureRMSD.cpp b/src/multicolvar/MultiColvarSecondaryStructureRMSD.cpp similarity index 98% rename from src/MultiColvarSecondaryStructureRMSD.cpp rename to src/multicolvar/MultiColvarSecondaryStructureRMSD.cpp index 9e6b9fa8d95f9d6035ae1a307e50170cfa61afe3..21322d5948d584d3243cb4ec0b28f66df76b6ade 100644 --- a/src/MultiColvarSecondaryStructureRMSD.cpp +++ b/src/multicolvar/MultiColvarSecondaryStructureRMSD.cpp @@ -20,10 +20,10 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "MultiColvarSecondaryStructureRMSD.h" -#include "PlumedMain.h" -#include "Atoms.h" -#include "RMSD.h" -#include "DRMSD.h" +#include "basic/PlumedMain.h" +#include "basic/Atoms.h" +#include "tools/RMSD.h" +#include "tools/DRMSD.h" namespace PLMD { diff --git a/src/MultiColvarSecondaryStructureRMSD.h b/src/multicolvar/MultiColvarSecondaryStructureRMSD.h similarity index 100% rename from src/MultiColvarSecondaryStructureRMSD.h rename to src/multicolvar/MultiColvarSecondaryStructureRMSD.h diff --git a/src/Vessel.cpp b/src/multicolvar/Vessel.cpp similarity index 97% rename from src/Vessel.cpp rename to src/multicolvar/Vessel.cpp index 4f78669d844cb1eb59c19eb7ad4f54acd633b263..eb21b5da1e7fcb100fdbf04405fee3ea537fe10e 100644 --- a/src/Vessel.cpp +++ b/src/multicolvar/Vessel.cpp @@ -21,9 +21,9 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ActionWithDistribution.h" #include "Vessel.h" -#include "PlumedException.h" -#include "Value.h" -#include "Log.h" +#include "tools/PlumedException.h" +#include "basic/Value.h" +#include "tools/Log.h" namespace PLMD { diff --git a/src/Vessel.h b/src/multicolvar/Vessel.h similarity index 99% rename from src/Vessel.h rename to src/multicolvar/Vessel.h index 3b78746bf349c0db405e246658395759b6f03c58..ce3ecbe2f74db9a38b01c3c23edcc378dc0cf4a9 100644 --- a/src/Vessel.h +++ b/src/multicolvar/Vessel.h @@ -25,8 +25,8 @@ #include <string> #include <cstring> #include <vector> -#include "PlumedException.h" -#include "Keywords.h" +#include "tools/PlumedException.h" +#include "tools/Keywords.h" namespace PLMD{ diff --git a/src/VesselCVdens.cpp b/src/multicolvar/VesselCVdens.cpp similarity index 98% rename from src/VesselCVdens.cpp rename to src/multicolvar/VesselCVdens.cpp index 5bdbbf05e5000cb571d3b92ae5484ae107427e53..dfc1cf0d7ea51b9f86a61f285fc64b79a4089270 100644 --- a/src/VesselCVdens.cpp +++ b/src/multicolvar/VesselCVdens.cpp @@ -21,11 +21,11 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "FunctionVessel.h" -#include "PlumedMain.h" -#include "ActionSet.h" -#include "ActionVolume.h" +#include "basic/PlumedMain.h" +#include "basic/ActionSet.h" +#include "basic/ActionVolume.h" #include "MultiColvar.h" -#include "HistogramBead.h" +#include "tools/HistogramBead.h" namespace PLMD { diff --git a/src/VesselLessThan.cpp b/src/multicolvar/VesselLessThan.cpp similarity index 98% rename from src/VesselLessThan.cpp rename to src/multicolvar/VesselLessThan.cpp index 056c0a89fa3e79f54d161a729df51ddc7711378e..4dd56cc55380cc127e7862854e3c9a7df76cb5cb 100644 --- a/src/VesselLessThan.cpp +++ b/src/multicolvar/VesselLessThan.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "FunctionVessel.h" -#include "SwitchingFunction.h" +#include "tools/SwitchingFunction.h" #include "ActionWithDistribution.h" namespace PLMD { diff --git a/src/VesselMean.cpp b/src/multicolvar/VesselMean.cpp similarity index 100% rename from src/VesselMean.cpp rename to src/multicolvar/VesselMean.cpp diff --git a/src/VesselMin.cpp b/src/multicolvar/VesselMin.cpp similarity index 100% rename from src/VesselMin.cpp rename to src/multicolvar/VesselMin.cpp diff --git a/src/VesselMoment.cpp b/src/multicolvar/VesselMoment.cpp similarity index 100% rename from src/VesselMoment.cpp rename to src/multicolvar/VesselMoment.cpp diff --git a/src/VesselMoreThan.cpp b/src/multicolvar/VesselMoreThan.cpp similarity index 98% rename from src/VesselMoreThan.cpp rename to src/multicolvar/VesselMoreThan.cpp index c16374894cd9eabb8a8f514d2f56d55757769e0e..4d8863e38d3b9e9345e967db563e108158e79b36 100644 --- a/src/VesselMoreThan.cpp +++ b/src/multicolvar/VesselMoreThan.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "FunctionVessel.h" -#include "SwitchingFunction.h" +#include "tools/SwitchingFunction.h" #include "ActionWithDistribution.h" namespace PLMD { diff --git a/src/VesselSum.cpp b/src/multicolvar/VesselSum.cpp similarity index 100% rename from src/VesselSum.cpp rename to src/multicolvar/VesselSum.cpp diff --git a/src/VesselValueAccess.cpp b/src/multicolvar/VesselValueAccess.cpp similarity index 100% rename from src/VesselValueAccess.cpp rename to src/multicolvar/VesselValueAccess.cpp diff --git a/src/VesselValueAccess.h b/src/multicolvar/VesselValueAccess.h similarity index 99% rename from src/VesselValueAccess.h rename to src/multicolvar/VesselValueAccess.h index 88bf00c8d4653f97e4330c2ca79682380c341038..04f0a1feb199c19f54e1fea89b9346b30a4cea26 100644 --- a/src/VesselValueAccess.h +++ b/src/multicolvar/VesselValueAccess.h @@ -26,7 +26,7 @@ #include <cstring> #include <vector> #include "Vessel.h" -#include "Value.h" +#include "basic/Value.h" namespace PLMD { diff --git a/src/VesselWithin.cpp b/src/multicolvar/VesselWithin.cpp similarity index 99% rename from src/VesselWithin.cpp rename to src/multicolvar/VesselWithin.cpp index 04a158156f87795b02b4be96286417c3ee35f2a9..35d05a567b8410077b7e47bd3bf08466afd2fd9f 100644 --- a/src/VesselWithin.cpp +++ b/src/multicolvar/VesselWithin.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "FunctionVessel.h" #include "MultiColvar.h" -#include "HistogramBead.h" +#include "tools/HistogramBead.h" namespace PLMD { diff --git a/src/multicolvar/module.type b/src/multicolvar/module.type new file mode 100644 index 0000000000000000000000000000000000000000..fc25731b66113b18d1a475c4aacc51104db7f883 --- /dev/null +++ b/src/multicolvar/module.type @@ -0,0 +1 @@ +default-on diff --git a/src/tools/.gitignore b/src/tools/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..4888552338441b5d99a97ec7a2cb2ce448e9e4e6 --- /dev/null +++ b/src/tools/.gitignore @@ -0,0 +1,9 @@ +/* +# in this directory, only accept source, Makefile and README +!/.gitignore +!/*.c +!/*.cpp +!/*.h +!/Makefile +!/README +!/module.type diff --git a/src/AtomNumber.h b/src/tools/AtomNumber.h similarity index 100% rename from src/AtomNumber.h rename to src/tools/AtomNumber.h diff --git a/src/Citations.cpp b/src/tools/Citations.cpp similarity index 100% rename from src/Citations.cpp rename to src/tools/Citations.cpp diff --git a/src/Citations.h b/src/tools/Citations.h similarity index 100% rename from src/Citations.h rename to src/tools/Citations.h diff --git a/src/DLLoader.cpp b/src/tools/DLLoader.cpp similarity index 100% rename from src/DLLoader.cpp rename to src/tools/DLLoader.cpp diff --git a/src/DLLoader.h b/src/tools/DLLoader.h similarity index 100% rename from src/DLLoader.h rename to src/tools/DLLoader.h diff --git a/src/DRMSD.cpp b/src/tools/DRMSD.cpp similarity index 100% rename from src/DRMSD.cpp rename to src/tools/DRMSD.cpp diff --git a/src/DRMSD.h b/src/tools/DRMSD.h similarity index 100% rename from src/DRMSD.h rename to src/tools/DRMSD.h diff --git a/src/DynamicList.h b/src/tools/DynamicList.h similarity index 100% rename from src/DynamicList.h rename to src/tools/DynamicList.h diff --git a/src/Grid.cpp b/src/tools/Grid.cpp similarity index 100% rename from src/Grid.cpp rename to src/tools/Grid.cpp diff --git a/src/Grid.h b/src/tools/Grid.h similarity index 100% rename from src/Grid.h rename to src/tools/Grid.h diff --git a/src/HistogramBead.cpp b/src/tools/HistogramBead.cpp similarity index 100% rename from src/HistogramBead.cpp rename to src/tools/HistogramBead.cpp diff --git a/src/HistogramBead.h b/src/tools/HistogramBead.h similarity index 100% rename from src/HistogramBead.h rename to src/tools/HistogramBead.h diff --git a/src/Kearsley.cpp b/src/tools/Kearsley.cpp similarity index 100% rename from src/Kearsley.cpp rename to src/tools/Kearsley.cpp diff --git a/src/Kearsley.h b/src/tools/Kearsley.h similarity index 100% rename from src/Kearsley.h rename to src/tools/Kearsley.h diff --git a/src/Keywords.cpp b/src/tools/Keywords.cpp similarity index 100% rename from src/Keywords.cpp rename to src/tools/Keywords.cpp diff --git a/src/Keywords.h b/src/tools/Keywords.h similarity index 100% rename from src/Keywords.h rename to src/tools/Keywords.h diff --git a/src/Log.cpp b/src/tools/Log.cpp similarity index 100% rename from src/Log.cpp rename to src/tools/Log.cpp diff --git a/src/Log.h b/src/tools/Log.h similarity index 100% rename from src/Log.h rename to src/tools/Log.h diff --git a/src/tools/Makefile b/src/tools/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..0bd5314da0898eac2a3d9e651c0ab1f02515e3a1 --- /dev/null +++ b/src/tools/Makefile @@ -0,0 +1,5 @@ +USE=basic +BUILDAFTER=config + +# generic makefile +include ../maketools/make.module diff --git a/src/Matrix.h b/src/tools/Matrix.h similarity index 100% rename from src/Matrix.h rename to src/tools/Matrix.h diff --git a/src/MatrixSquareBracketsAccess.h b/src/tools/MatrixSquareBracketsAccess.h similarity index 100% rename from src/MatrixSquareBracketsAccess.h rename to src/tools/MatrixSquareBracketsAccess.h diff --git a/src/NeighborList.cpp b/src/tools/NeighborList.cpp similarity index 100% rename from src/NeighborList.cpp rename to src/tools/NeighborList.cpp diff --git a/src/NeighborList.h b/src/tools/NeighborList.h similarity index 100% rename from src/NeighborList.h rename to src/tools/NeighborList.h diff --git a/src/OptimalAlignment.cpp b/src/tools/OptimalAlignment.cpp similarity index 100% rename from src/OptimalAlignment.cpp rename to src/tools/OptimalAlignment.cpp diff --git a/src/OptimalAlignment.h b/src/tools/OptimalAlignment.h similarity index 100% rename from src/OptimalAlignment.h rename to src/tools/OptimalAlignment.h diff --git a/src/PDB.cpp b/src/tools/PDB.cpp similarity index 100% rename from src/PDB.cpp rename to src/tools/PDB.cpp diff --git a/src/PDB.h b/src/tools/PDB.h similarity index 100% rename from src/PDB.h rename to src/tools/PDB.h diff --git a/src/Pbc.cpp b/src/tools/Pbc.cpp similarity index 100% rename from src/Pbc.cpp rename to src/tools/Pbc.cpp diff --git a/src/Pbc.h b/src/tools/Pbc.h similarity index 100% rename from src/Pbc.h rename to src/tools/Pbc.h diff --git a/src/PlumedCommunicator.cpp b/src/tools/PlumedCommunicator.cpp similarity index 100% rename from src/PlumedCommunicator.cpp rename to src/tools/PlumedCommunicator.cpp diff --git a/src/PlumedCommunicator.h b/src/tools/PlumedCommunicator.h similarity index 100% rename from src/PlumedCommunicator.h rename to src/tools/PlumedCommunicator.h diff --git a/src/PlumedException.cpp b/src/tools/PlumedException.cpp similarity index 100% rename from src/PlumedException.cpp rename to src/tools/PlumedException.cpp diff --git a/src/PlumedException.h b/src/tools/PlumedException.h similarity index 100% rename from src/PlumedException.h rename to src/tools/PlumedException.h diff --git a/src/PlumedFile.cpp b/src/tools/PlumedFile.cpp similarity index 99% rename from src/PlumedFile.cpp rename to src/tools/PlumedFile.cpp index 360b7cba06071398a04b869d040f367690f9b65a..18db9242066db9e2104a743d47e73cea4a3ed729 100644 --- a/src/PlumedFile.cpp +++ b/src/tools/PlumedFile.cpp @@ -21,10 +21,10 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "PlumedFile.h" #include "PlumedException.h" -#include "Action.h" -#include "PlumedMain.h" +#include "basic/Action.h" +#include "basic/PlumedMain.h" +#include "basic/Value.h" #include "PlumedCommunicator.h" -#include "Value.h" #include "Tools.h" #include <cstdarg> #include <cstring> diff --git a/src/PlumedFile.h b/src/tools/PlumedFile.h similarity index 100% rename from src/PlumedFile.h rename to src/tools/PlumedFile.h diff --git a/src/RMSD.cpp b/src/tools/RMSD.cpp similarity index 100% rename from src/RMSD.cpp rename to src/tools/RMSD.cpp diff --git a/src/RMSD.h b/src/tools/RMSD.h similarity index 100% rename from src/RMSD.h rename to src/tools/RMSD.h diff --git a/src/Random.cpp b/src/tools/Random.cpp similarity index 100% rename from src/Random.cpp rename to src/tools/Random.cpp diff --git a/src/Random.h b/src/tools/Random.h similarity index 100% rename from src/Random.h rename to src/tools/Random.h diff --git a/src/Stopwatch.cpp b/src/tools/Stopwatch.cpp similarity index 100% rename from src/Stopwatch.cpp rename to src/tools/Stopwatch.cpp diff --git a/src/Stopwatch.h b/src/tools/Stopwatch.h similarity index 100% rename from src/Stopwatch.h rename to src/tools/Stopwatch.h diff --git a/src/SwitchingFunction.cpp b/src/tools/SwitchingFunction.cpp similarity index 100% rename from src/SwitchingFunction.cpp rename to src/tools/SwitchingFunction.cpp diff --git a/src/SwitchingFunction.h b/src/tools/SwitchingFunction.h similarity index 100% rename from src/SwitchingFunction.h rename to src/tools/SwitchingFunction.h diff --git a/src/Tensor.cpp b/src/tools/Tensor.cpp similarity index 100% rename from src/Tensor.cpp rename to src/tools/Tensor.cpp diff --git a/src/Tensor.h b/src/tools/Tensor.h similarity index 100% rename from src/Tensor.h rename to src/tools/Tensor.h diff --git a/src/Tools.cpp b/src/tools/Tools.cpp similarity index 100% rename from src/Tools.cpp rename to src/tools/Tools.cpp diff --git a/src/Tools.h b/src/tools/Tools.h similarity index 100% rename from src/Tools.h rename to src/tools/Tools.h diff --git a/src/Torsion.cpp b/src/tools/Torsion.cpp similarity index 100% rename from src/Torsion.cpp rename to src/tools/Torsion.cpp diff --git a/src/Torsion.h b/src/tools/Torsion.h similarity index 100% rename from src/Torsion.h rename to src/tools/Torsion.h diff --git a/src/Vector.cpp b/src/tools/Vector.cpp similarity index 100% rename from src/Vector.cpp rename to src/tools/Vector.cpp diff --git a/src/Vector.h b/src/tools/Vector.h similarity index 100% rename from src/Vector.h rename to src/tools/Vector.h diff --git a/src/tools/module.type b/src/tools/module.type new file mode 100644 index 0000000000000000000000000000000000000000..0b31619da490b1be9c1616597c37f1034d572b68 --- /dev/null +++ b/src/tools/module.type @@ -0,0 +1 @@ +always diff --git a/src/wrapper/Makefile b/src/wrapper/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..6d1cf8a127b4624246564157bccf457acc828cd3 --- /dev/null +++ b/src/wrapper/Makefile @@ -0,0 +1,53 @@ + +# include the machine dependent configuration +-include ../../Makefile.conf + +# if machine dependent configuration has been found: +ifdef GCCDEP + +# source for plumed wrapper +SRC_WRAPPER=PlumedStatic.cpp + +# source for plumed dynamic wrapper +SRC_DYNAMIC_WRAPPER=Plumed.c + +# all sources +ALL_SRC=$(SRC_WRAPPER) $(SRC_DYNAMIC_WRAPPER) + +# corresponding objects: +OBJ_WRAPPER=PlumedStatic.o +OBJ_DYNAMIC_WRAPPER=Plumed.o + +# dependency files for all c++ sources +CPP_SRC=$(wildcard *.cpp) +ALL_DEP=$(addprefix deps/,$(CPP_SRC:.cpp=.d)) + +# default target +.PHONY: all +all: $(OBJ_WRAPPER) $(OBJ_DYNAMIC_WRAPPER) + +# there is a single C file here, and this is its dependency: +Plumed.o: Plumed.c Plumed.h +PlumedStatic.o: PlumedStatic.cpp Plumed.c Plumed.h + +# Individual dependencies + +# if machine dependent configuration has not been found: +else + +.PHONY: error +error: + @echo No configuration available + @echo First run ./configure.sh in the root directory +endif + +# this target is available anyway + +.PHONY: clean +clean: + rm -fr deps + rm -fr $(CLEANLIST) + +# generic makefile rules +include ../maketools/make.rules + diff --git a/src/Plumed.c b/src/wrapper/Plumed.c similarity index 100% rename from src/Plumed.c rename to src/wrapper/Plumed.c diff --git a/src/Plumed.h b/src/wrapper/Plumed.h similarity index 100% rename from src/Plumed.h rename to src/wrapper/Plumed.h diff --git a/src/PlumedStatic.cpp b/src/wrapper/PlumedStatic.cpp similarity index 100% rename from src/PlumedStatic.cpp rename to src/wrapper/PlumedStatic.cpp diff --git a/test/link/Makefile b/test/link/Makefile index 5d51b840d29132d0e5b013d5d8aa73c97cfa08e8..19c1c529df0e81648ad6f1fb0da22a9e58d2876a 100644 --- a/test/link/Makefile +++ b/test/link/Makefile @@ -1,6 +1,6 @@ -include ../../Makefile.conf --include ../../src/Plumed.inc +-include ../../src/lib/Plumed.inc EXE=plumed plumedf plumedc \ plumed-static plumedf-static plumedc-static \ diff --git a/test/link/main.cpp b/test/link/main.cpp index 836fedfdbd2069bc4ac1888c97a7d857ca6a6f08..ba89a99b861c2335a8588cdac1a5d2621862ec2b 100644 --- a/test/link/main.cpp +++ b/test/link/main.cpp @@ -1,4 +1,4 @@ -#include "Plumed.h" +#include "../../src/wrapper/Plumed.h" #include <cstdio> diff --git a/test/link/mainc.c b/test/link/mainc.c index f300789017b29589c60d07d189ffaa68d7d1a79d..7f4718cf9d7aedddee77cb56b6c14853dda04f2a 100644 --- a/test/link/mainc.c +++ b/test/link/mainc.c @@ -1,4 +1,4 @@ -#include "Plumed.h" +#include "../../src/wrapper/Plumed.h" #include <stdlib.h> int main(int argc,char** argv){ diff --git a/test/simplemd/Makefile b/test/simplemd/Makefile index 88158626387fa4d4846815305b61d9ff4948aa26..4b75c5453a445adacedea8a451822ebdb0fb3a72 100644 --- a/test/simplemd/Makefile +++ b/test/simplemd/Makefile @@ -1,6 +1,6 @@ -include ../../Makefile.conf --include ../../src/Plumed.inc +-include ../../src/lib/Plumed.inc SRC=routines.f90 simplemd.f90 ran1.f gasdev.f OBJ=routines.o simplemd.o ran1.o gasdev.o diff --git a/user-doc/extract b/user-doc/extract index a8549ec38a829c93171fa2caf51d8bad0a66c7ef..99655490fdd8da7ae40d3643039537392e801352 100755 --- a/user-doc/extract +++ b/user-doc/extract @@ -4,7 +4,7 @@ mkdir automatic # Check for files that register actions with no documentation rm errors -for file in ../src/*.cpp +for file in ../src/*/*.cpp do nreg=`grep "PLUMED_REGISTER_ACTION" $file | wc -l | awk '{print $1}'` if [ $nreg -gt 0 ] ; then @@ -31,7 +31,7 @@ done #done # Generate all the documentation pages from comments -cat ../*/*cpp | +cat ../*/*/*cpp | awk 'BEGIN{gfile="automatic/GLOSSARY1.list"}{ if($1=="//+ENDPLUMEDOC"){ inside=0; @@ -82,7 +82,7 @@ for file in automatic/*.tmp do foundexample=`grep "\par Examples" $file | wc -l | awk '{print $1}'` flag=`echo $file | sed -e 's/.tmp//g' | sed -e 's/automatic\///g'` - ../src/plumed manual --action=$flag > automatic/$flag.man 2> shit + ../src/lib/plumed manual --action=$flag > automatic/$flag.man 2> shit rm shit check=`wc -l automatic/$flag.man | awk '{print $1}'` if [ $check -eq 0 ] ; then