diff --git a/src/bias/.gitignore b/src/bias/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..4888552338441b5d99a97ec7a2cb2ce448e9e4e6 --- /dev/null +++ b/src/bias/.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/bias/ActionRegister.h b/src/bias/ActionRegister.h new file mode 100644 index 0000000000000000000000000000000000000000..732046c8f75a2263f6615ad8caf56ff2b5ef7de5 --- /dev/null +++ b/src/bias/ActionRegister.h @@ -0,0 +1 @@ +#include "core/ActionRegister.h" diff --git a/src/core/Bias.cpp b/src/bias/Bias.cpp similarity index 98% rename from src/core/Bias.cpp rename to src/bias/Bias.cpp index 1a0864a78f9afd67bae1a7eacfa2725f70fe47b9..0e38ed5af6dbff761e38bb8732d8876c5afb183c 100644 --- a/src/core/Bias.cpp +++ b/src/bias/Bias.cpp @@ -20,7 +20,6 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Bias.h" -#include "Colvar.h" using namespace PLMD; using namespace std; diff --git a/src/core/Bias.h b/src/bias/Bias.h similarity index 94% rename from src/core/Bias.h rename to src/bias/Bias.h index 00321cf0adb32081ee3015478bae9a76251fbe47..68f126135138970668f25b4cb86edc427de95f1b 100644 --- a/src/core/Bias.h +++ b/src/bias/Bias.h @@ -22,9 +22,9 @@ #ifndef __PLUMED_Bias_h #define __PLUMED_Bias_h -#include "ActionPilot.h" -#include "ActionWithValue.h" -#include "ActionWithArguments.h" +#include "core/ActionPilot.h" +#include "core/ActionWithValue.h" +#include "core/ActionWithArguments.h" #define PLUMED_BIAS_INIT(ao) Action(ao),Bias(ao) diff --git a/src/core/BiasExternal.cpp b/src/bias/BiasExternal.cpp similarity index 100% rename from src/core/BiasExternal.cpp rename to src/bias/BiasExternal.cpp diff --git a/src/core/BiasLWalls.cpp b/src/bias/BiasLWalls.cpp similarity index 100% rename from src/core/BiasLWalls.cpp rename to src/bias/BiasLWalls.cpp diff --git a/src/core/BiasMetaD.cpp b/src/bias/BiasMetaD.cpp similarity index 99% rename from src/core/BiasMetaD.cpp rename to src/bias/BiasMetaD.cpp index c397daff5e402f435809757814ac836803bf4daf..141a888b639e6097ab3be15537b22c1152612907 100644 --- a/src/core/BiasMetaD.cpp +++ b/src/bias/BiasMetaD.cpp @@ -22,10 +22,10 @@ #include "Bias.h" #include "ActionRegister.h" #include "tools/Grid.h" -#include "PlumedMain.h" -#include "Atoms.h" +#include "core/PlumedMain.h" +#include "core/Atoms.h" #include "tools/PlumedException.h" -#include "FlexibleBin.h" +#include "core/FlexibleBin.h" #include "tools/Matrix.h" #include "tools/Random.h" #include <string> diff --git a/src/core/BiasMovingRestraint.cpp b/src/bias/BiasMovingRestraint.cpp similarity index 100% rename from src/core/BiasMovingRestraint.cpp rename to src/bias/BiasMovingRestraint.cpp diff --git a/src/core/BiasRatchet.cpp b/src/bias/BiasRatchet.cpp similarity index 100% rename from src/core/BiasRatchet.cpp rename to src/bias/BiasRatchet.cpp diff --git a/src/core/BiasRestraint.cpp b/src/bias/BiasRestraint.cpp similarity index 100% rename from src/core/BiasRestraint.cpp rename to src/bias/BiasRestraint.cpp diff --git a/src/core/BiasUWalls.cpp b/src/bias/BiasUWalls.cpp similarity index 100% rename from src/core/BiasUWalls.cpp rename to src/bias/BiasUWalls.cpp diff --git a/src/core/BiasValue.cpp b/src/bias/BiasValue.cpp similarity index 100% rename from src/core/BiasValue.cpp rename to src/bias/BiasValue.cpp diff --git a/src/bias/Makefile b/src/bias/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..43a7e56203b0b338b423b8e9a2349e05c248c312 --- /dev/null +++ b/src/bias/Makefile @@ -0,0 +1,5 @@ +USE=core tools +BUILDAFTER=config + +#generic makefile +include ../maketools/make.module diff --git a/src/bias/module.type b/src/bias/module.type new file mode 100644 index 0000000000000000000000000000000000000000..fc25731b66113b18d1a475c4aacc51104db7f883 --- /dev/null +++ b/src/bias/module.type @@ -0,0 +1 @@ +default-on diff --git a/src/colvar/.gitignore b/src/colvar/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..4888552338441b5d99a97ec7a2cb2ce448e9e4e6 --- /dev/null +++ b/src/colvar/.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/colvar/ActionRegister.h b/src/colvar/ActionRegister.h new file mode 100644 index 0000000000000000000000000000000000000000..732046c8f75a2263f6615ad8caf56ff2b5ef7de5 --- /dev/null +++ b/src/colvar/ActionRegister.h @@ -0,0 +1 @@ +#include "core/ActionRegister.h" diff --git a/src/colvar/Colvar.h b/src/colvar/Colvar.h new file mode 100644 index 0000000000000000000000000000000000000000..fab079d4d31b8f7670919f96cb121600e84f7875 --- /dev/null +++ b/src/colvar/Colvar.h @@ -0,0 +1 @@ +#include "core/Colvar.h" diff --git a/src/core/ColvarAngle.cpp b/src/colvar/ColvarAngle.cpp similarity index 100% rename from src/core/ColvarAngle.cpp rename to src/colvar/ColvarAngle.cpp diff --git a/src/core/ColvarContactMap.cpp b/src/colvar/ColvarContactMap.cpp similarity index 100% rename from src/core/ColvarContactMap.cpp rename to src/colvar/ColvarContactMap.cpp diff --git a/src/core/ColvarCoordination.cpp b/src/colvar/ColvarCoordination.cpp similarity index 100% rename from src/core/ColvarCoordination.cpp rename to src/colvar/ColvarCoordination.cpp diff --git a/src/core/ColvarDRMSD.cpp b/src/colvar/ColvarDRMSD.cpp similarity index 99% rename from src/core/ColvarDRMSD.cpp rename to src/colvar/ColvarDRMSD.cpp index 577ef0c5b0e1c6e5be02fce8cb34809761ee12ce..8b08e17e953d48930ce77ce45f4c881f1c3880ca 100644 --- a/src/core/ColvarDRMSD.cpp +++ b/src/colvar/ColvarDRMSD.cpp @@ -20,11 +20,11 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "PlumedMain.h" +#include "core/PlumedMain.h" #include "ActionRegister.h" #include "tools/PDB.h" #include "tools/DRMSD.h" -#include "Atoms.h" +#include "core/Atoms.h" using namespace std; diff --git a/src/core/ColvarDipole.cpp b/src/colvar/ColvarDipole.cpp similarity index 100% rename from src/core/ColvarDipole.cpp rename to src/colvar/ColvarDipole.cpp diff --git a/src/core/ColvarDistance.cpp b/src/colvar/ColvarDistance.cpp similarity index 100% rename from src/core/ColvarDistance.cpp rename to src/colvar/ColvarDistance.cpp diff --git a/src/core/ColvarEnergy.cpp b/src/colvar/ColvarEnergy.cpp similarity index 97% rename from src/core/ColvarEnergy.cpp rename to src/colvar/ColvarEnergy.cpp index 2b0b295e511b5e5ead6b6bf680bdef68c0575052..b07a314db2a5c36b3d58d87875fa7444bfc8256d 100644 --- a/src/core/ColvarEnergy.cpp +++ b/src/colvar/ColvarEnergy.cpp @@ -21,8 +21,8 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "ActionRegister.h" -#include "PlumedMain.h" -#include "Atoms.h" +#include "core/PlumedMain.h" +#include "core/Atoms.h" #include <string> #include <cmath> diff --git a/src/core/ColvarGyration.cpp b/src/colvar/ColvarGyration.cpp similarity index 99% rename from src/core/ColvarGyration.cpp rename to src/colvar/ColvarGyration.cpp index dfa0a39ee4451f76aa78a4797547326b7aa9c695..566a5829beecfc19ed2e2071efe0f7998cf24802 100644 --- a/src/core/ColvarGyration.cpp +++ b/src/colvar/ColvarGyration.cpp @@ -21,7 +21,7 @@ +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" #include "ActionRegister.h" -#include "PlumedMain.h" +#include "core/PlumedMain.h" #include "tools/Matrix.h" #include <string> diff --git a/src/core/ColvarPathMSD.cpp b/src/colvar/ColvarPathMSD.cpp similarity index 99% rename from src/core/ColvarPathMSD.cpp rename to src/colvar/ColvarPathMSD.cpp index f057f0fd7aa4c9db04836a95e1999a1fdbbdf77a..4ca4bf0f0acbe5daece3a57f80aae72109321302 100644 --- a/src/core/ColvarPathMSD.cpp +++ b/src/colvar/ColvarPathMSD.cpp @@ -20,6 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ColvarPathMSDBase.h" +#include "core/PlumedMain.h" using namespace std; diff --git a/src/core/ColvarPathMSDBase.cpp b/src/colvar/ColvarPathMSDBase.cpp similarity index 99% rename from src/core/ColvarPathMSDBase.cpp rename to src/colvar/ColvarPathMSDBase.cpp index 38400d4cdf17805b059d23e99f47738e842620a8..7c291ddcaf138daa09e8a3c506ed876bc58f11c2 100644 --- a/src/core/ColvarPathMSDBase.cpp +++ b/src/colvar/ColvarPathMSDBase.cpp @@ -25,13 +25,15 @@ #include "ColvarPathMSDBase.h" #include "ActionRegister.h" +#include "core/PlumedMain.h" + #include <string> #include <cstring> #include <cassert> #include <iostream> #include "tools/PDB.h" #include "tools/RMSD.h" -#include "Atoms.h" +#include "core/Atoms.h" #include "tools/Tools.h" using namespace std; diff --git a/src/core/ColvarPathMSDBase.h b/src/colvar/ColvarPathMSDBase.h similarity index 98% rename from src/core/ColvarPathMSDBase.h rename to src/colvar/ColvarPathMSDBase.h index cb2764fc63583dd1e1fb3c34ba1bc4d148348ae5..eb514bda0d575ccf848689ea8ea9191e70a2d71b 100644 --- a/src/core/ColvarPathMSDBase.h +++ b/src/colvar/ColvarPathMSDBase.h @@ -25,7 +25,6 @@ #include <cmath> -#include "PlumedMain.h" #include "Colvar.h" #include "ActionRegister.h" @@ -35,7 +34,6 @@ #include <iostream> #include "tools/PDB.h" #include "tools/RMSD.h" -#include "Atoms.h" #include "tools/Tools.h" using namespace std; diff --git a/src/core/ColvarPropertyMap.cpp b/src/colvar/ColvarPropertyMap.cpp similarity index 99% rename from src/core/ColvarPropertyMap.cpp rename to src/colvar/ColvarPropertyMap.cpp index 8d3bebf9cea88ce3fb41bf946719d5798452786b..8007cd8ceca3735cb4562a34268cb981643d0f96 100644 --- a/src/core/ColvarPropertyMap.cpp +++ b/src/colvar/ColvarPropertyMap.cpp @@ -20,6 +20,7 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "ColvarPathMSDBase.h" +#include "core/PlumedMain.h" using namespace std; diff --git a/src/core/ColvarRMSD.cpp b/src/colvar/ColvarRMSD.cpp similarity index 99% rename from src/core/ColvarRMSD.cpp rename to src/colvar/ColvarRMSD.cpp index 28d5397e6ca77c6bdb37144f806a9d323362ff16..6b3b801cb277979bd6491a211f63434380b1e325 100644 --- a/src/core/ColvarRMSD.cpp +++ b/src/colvar/ColvarRMSD.cpp @@ -20,11 +20,11 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Colvar.h" -#include "PlumedMain.h" +#include "core/PlumedMain.h" #include "ActionRegister.h" #include "tools/PDB.h" #include "tools/RMSD.h" -#include "Atoms.h" +#include "core/Atoms.h" using namespace std; diff --git a/src/core/ColvarTemplate.cpp b/src/colvar/ColvarTemplate.cpp similarity index 100% rename from src/core/ColvarTemplate.cpp rename to src/colvar/ColvarTemplate.cpp diff --git a/src/core/ColvarTorsion.cpp b/src/colvar/ColvarTorsion.cpp similarity index 100% rename from src/core/ColvarTorsion.cpp rename to src/colvar/ColvarTorsion.cpp diff --git a/src/core/ColvarVolume.cpp b/src/colvar/ColvarVolume.cpp similarity index 100% rename from src/core/ColvarVolume.cpp rename to src/colvar/ColvarVolume.cpp diff --git a/src/colvar/Makefile b/src/colvar/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..43a7e56203b0b338b423b8e9a2349e05c248c312 --- /dev/null +++ b/src/colvar/Makefile @@ -0,0 +1,5 @@ +USE=core tools +BUILDAFTER=config + +#generic makefile +include ../maketools/make.module diff --git a/src/colvar/module.type b/src/colvar/module.type new file mode 100644 index 0000000000000000000000000000000000000000..fc25731b66113b18d1a475c4aacc51104db7f883 --- /dev/null +++ b/src/colvar/module.type @@ -0,0 +1 @@ +default-on diff --git a/src/function/ActionRegister.h b/src/function/ActionRegister.h new file mode 100644 index 0000000000000000000000000000000000000000..732046c8f75a2263f6615ad8caf56ff2b5ef7de5 --- /dev/null +++ b/src/function/ActionRegister.h @@ -0,0 +1 @@ +#include "core/ActionRegister.h" diff --git a/src/core/Function.cpp b/src/function/Function.cpp similarity index 100% rename from src/core/Function.cpp rename to src/function/Function.cpp diff --git a/src/core/Function.h b/src/function/Function.h similarity index 96% rename from src/core/Function.h rename to src/function/Function.h index 7af89b2f5dbd7d416e6da70cebd12293303b21d2..2ed50420af683e83a55f318c8cd2d61248a91bc0 100644 --- a/src/core/Function.h +++ b/src/function/Function.h @@ -22,8 +22,8 @@ #ifndef __PLUMED_Function_h #define __PLUMED_Function_h -#include "ActionWithValue.h" -#include "ActionWithArguments.h" +#include "core/ActionWithValue.h" +#include "core/ActionWithArguments.h" namespace PLMD{ diff --git a/src/core/FunctionCombine.cpp b/src/function/FunctionCombine.cpp similarity index 100% rename from src/core/FunctionCombine.cpp rename to src/function/FunctionCombine.cpp index 4e4fb0f311f3a0c462aa6bf7a92830ea47380ee1..59eb6df3918b7b90f9027f3e05a5bcc9ec450952 100644 --- a/src/core/FunctionCombine.cpp +++ b/src/function/FunctionCombine.cpp @@ -19,8 +19,8 @@ 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 "ActionRegister.h" #include "Function.h" +#include "ActionRegister.h" #include <cmath> #include <cassert> diff --git a/src/core/FunctionFuncPathMSD.cpp b/src/function/FunctionFuncPathMSD.cpp similarity index 100% rename from src/core/FunctionFuncPathMSD.cpp rename to src/function/FunctionFuncPathMSD.cpp diff --git a/src/core/FunctionMatheval.cpp b/src/function/FunctionMatheval.cpp similarity index 100% rename from src/core/FunctionMatheval.cpp rename to src/function/FunctionMatheval.cpp diff --git a/src/core/FunctionPiecewise.cpp b/src/function/FunctionPiecewise.cpp similarity index 99% rename from src/core/FunctionPiecewise.cpp rename to src/function/FunctionPiecewise.cpp index 7006ab2e673c6f0454ee8174c1931686780ccf92..d054ab12a4759b19e22851ddca9358a7b6dcc1c5 100644 --- a/src/core/FunctionPiecewise.cpp +++ b/src/function/FunctionPiecewise.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 "ActionRegister.h" +#include "core/ActionRegister.h" #include "Function.h" #include <cmath> diff --git a/src/core/FunctionSort.cpp b/src/function/FunctionSort.cpp similarity index 100% rename from src/core/FunctionSort.cpp rename to src/function/FunctionSort.cpp diff --git a/src/core/FunctionTarget.cpp b/src/function/FunctionTarget.cpp similarity index 97% rename from src/core/FunctionTarget.cpp rename to src/function/FunctionTarget.cpp index 2a3f2dee70dbc969965d2901cdf9c5b55f3e0787..d8b085fcf9c4d080823399c009ca72b1e935ee31 100644 --- a/src/core/FunctionTarget.cpp +++ b/src/function/FunctionTarget.cpp @@ -20,11 +20,11 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */ #include "Function.h" -#include "PlumedMain.h" #include "ActionRegister.h" #include "tools/PDB.h" -#include "TargetDist.h" -#include "Atoms.h" +#include "core/TargetDist.h" +#include "core/Atoms.h" +#include "core/PlumedMain.h" using namespace std; diff --git a/src/function/Makefile b/src/function/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..43a7e56203b0b338b423b8e9a2349e05c248c312 --- /dev/null +++ b/src/function/Makefile @@ -0,0 +1,5 @@ +USE=core tools +BUILDAFTER=config + +#generic makefile +include ../maketools/make.module diff --git a/src/function/core b/src/function/core new file mode 120000 index 0000000000000000000000000000000000000000..c73d9e17d5d3420a0d1beb35ff9f397abdc20713 --- /dev/null +++ b/src/function/core @@ -0,0 +1 @@ +../core \ No newline at end of file diff --git a/src/function/module.type b/src/function/module.type new file mode 100644 index 0000000000000000000000000000000000000000..fc25731b66113b18d1a475c4aacc51104db7f883 --- /dev/null +++ b/src/function/module.type @@ -0,0 +1 @@ +default-on diff --git a/src/function/tools b/src/function/tools new file mode 120000 index 0000000000000000000000000000000000000000..4887d6e0c92bc54e60e1c3c13adfbc752f93a0dc --- /dev/null +++ b/src/function/tools @@ -0,0 +1 @@ +../tools \ No newline at end of file