From 0b159ed262198177733fcb0ea1627d5c86b5c8fa Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 22 Nov 2017 12:38:13 +0100
Subject: [PATCH] Catch errors in PlumedMain::cmd()
I added a try/catch block so that any error that arises within a
cmd() call is also reported on the log file (if open).
In principle, this should allow removing all the duplicate code where we
both write on the log and on the plumed_merror.
Notice that in order to satisfy astyle the whole content of PlumedMain::cmd()
has been indented so appears as changed in this commit. Actually, it is only
indented.
This commit closes #319
---
src/core/PlumedMain.cpp | 728 ++++++++++++++++++++--------------------
1 file changed, 370 insertions(+), 358 deletions(-)
diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp
index c32b5939f..774bf0869 100644
--- a/src/core/PlumedMain.cpp
+++ b/src/core/PlumedMain.cpp
@@ -102,367 +102,379 @@ PlumedMain::~PlumedMain() {
void PlumedMain::cmd(const std::string & word,void*val) {
- stopwatch.start();
-
- std::vector<std::string> words=Tools::getWords(word);
- unsigned nw=words.size();
- if(nw==0) {
- // do nothing
- } else {
- int iword=-1;
- double d;
- const auto it=plumedMainWordMap().find(words[0]);
- if(it!=plumedMainWordMap().end()) iword=it->second;
- switch(iword) {
- case cmd_setBox:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setBox(val);
- break;
- case cmd_setPositions:
- CHECK_INIT(initialized,word);
- atoms.setPositions(val);
- break;
- case cmd_setMasses:
- CHECK_INIT(initialized,word);
- atoms.setMasses(val);
- break;
- case cmd_setCharges:
- CHECK_INIT(initialized,word);
- atoms.setCharges(val);
- break;
- case cmd_setPositionsX:
- CHECK_INIT(initialized,word);
- atoms.setPositions(val,0);
- break;
- case cmd_setPositionsY:
- CHECK_INIT(initialized,word);
- atoms.setPositions(val,1);
- break;
- case cmd_setPositionsZ:
- CHECK_INIT(initialized,word);
- atoms.setPositions(val,2);
- break;
- case cmd_setVirial:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setVirial(val);
- break;
- case cmd_setEnergy:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setEnergy(val);
- break;
- case cmd_setForces:
- CHECK_INIT(initialized,word);
- atoms.setForces(val);
- break;
- case cmd_setForcesX:
- CHECK_INIT(initialized,word);
- atoms.setForces(val,0);
- break;
- case cmd_setForcesY:
- CHECK_INIT(initialized,word);
- atoms.setForces(val,1);
- break;
- case cmd_setForcesZ:
- CHECK_INIT(initialized,word);
- atoms.setForces(val,2);
- break;
- case cmd_calc:
- CHECK_INIT(initialized,word);
- calc();
- break;
- case cmd_prepareDependencies:
- CHECK_INIT(initialized,word);
- prepareDependencies();
- break;
- case cmd_shareData:
- CHECK_INIT(initialized,word);
- shareData();
- break;
- case cmd_prepareCalc:
- CHECK_INIT(initialized,word);
- prepareCalc();
- break;
- case cmd_performCalc:
- CHECK_INIT(initialized,word);
- performCalc();
- break;
- case cmd_performCalcNoUpdate:
- CHECK_INIT(initialized,word);
- performCalcNoUpdate();
- break;
- case cmd_update:
- CHECK_INIT(initialized,word);
- update();
- break;
- case cmd_setStep:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- step=(*static_cast<int*>(val));
- atoms.startStep();
- break;
- case cmd_setStepLong:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- step=(*static_cast<long int*>(val));
- atoms.startStep();
- break;
- // words used less frequently:
- case cmd_setAtomsNlocal:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setAtomsNlocal(*static_cast<int*>(val));
- break;
- case cmd_setAtomsGatindex:
- CHECK_INIT(initialized,word);
- atoms.setAtomsGatindex(static_cast<int*>(val),false);
- break;
- case cmd_setAtomsFGatindex:
- CHECK_INIT(initialized,word);
- atoms.setAtomsGatindex(static_cast<int*>(val),true);
- break;
- case cmd_setAtomsContiguous:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setAtomsContiguous(*static_cast<int*>(val));
- break;
- case cmd_createFullList:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.createFullList(static_cast<int*>(val));
- break;
- case cmd_getFullList:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.getFullList(static_cast<int**>(val));
- break;
- case cmd_clearFullList:
- CHECK_INIT(initialized,word);
- atoms.clearFullList();
- break;
- /* ADDED WITH API==6 */
- case cmd_getDataRank:
- CHECK_INIT(initialized,words[0]); plumed_assert(nw==2 || nw==3);
- if( nw==2 ) DataFetchingObject::get_rank( actionSet, words[1], "", static_cast<long*>(val) );
- else DataFetchingObject::get_rank( actionSet, words[1], words[2], static_cast<long*>(val) );
- break;
- /* ADDED WITH API==6 */
- case cmd_getDataShape:
- CHECK_INIT(initialized,words[0]); plumed_assert(nw==2 || nw==3);
- if( nw==2 ) DataFetchingObject::get_shape( actionSet, words[1], "", static_cast<long*>(val) );
- else DataFetchingObject::get_shape( actionSet, words[1], words[2], static_cast<long*>(val) );
- break;
- /* ADDED WITH API==6 */
- case cmd_setMemoryForData:
- CHECK_INIT(initialized,words[0]); plumed_assert(nw==2 || nw==3);
- if( nw==2 ) mydatafetcher->setData( words[1], "", val );
- else mydatafetcher->setData( words[1], words[2], val );
- break;
- case cmd_read:
- CHECK_INIT(initialized,word);
- if(val)readInputFile(static_cast<char*>(val));
- else readInputFile("plumed.dat");
- break;
- case cmd_readInputLine:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- readInputLine(static_cast<char*>(val));
- break;
- case cmd_clear:
- CHECK_INIT(initialized,word);
- actionSet.clearDelete();
- break;
- case cmd_getApiVersion:
- CHECK_NOTNULL(val,word);
- *(static_cast<int*>(val))=6;
- break;
- // commands which can be used only before initialization:
- case cmd_init:
- CHECK_NOTINIT(initialized,word);
- init();
- break;
- case cmd_setRealPrecision:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setRealPrecision(*static_cast<int*>(val));
- mydatafetcher=DataFetchingObject::create(*static_cast<int*>(val),*this);
- break;
- case cmd_setMDLengthUnits:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.MD2double(val,d);
- atoms.setMDLengthUnits(d);
- break;
- case cmd_setMDChargeUnits:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.MD2double(val,d);
- atoms.setMDChargeUnits(d);
- break;
- case cmd_setMDMassUnits:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.MD2double(val,d);
- atoms.setMDMassUnits(d);
- break;
- case cmd_setMDEnergyUnits:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.MD2double(val,d);
- atoms.setMDEnergyUnits(d);
- break;
- case cmd_setMDTimeUnits:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.MD2double(val,d);
- atoms.setMDTimeUnits(d);
- break;
- case cmd_setNaturalUnits:
- // set the boltzman constant for MD in natural units (kb=1)
- // only needed in LJ codes if the MD is passing temperatures to plumed (so, not yet...)
- // use as cmd("setNaturalUnits")
- CHECK_NOTINIT(initialized,word);
- atoms.setMDNaturalUnits(true);
- break;
- case cmd_setNoVirial:
- CHECK_NOTINIT(initialized,word);
- novirial=true;
- break;
- case cmd_setPlumedDat:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- plumedDat=static_cast<char*>(val);
- break;
- case cmd_setMPIComm:
- CHECK_NOTINIT(initialized,word);
- comm.Set_comm(val);
- atoms.setDomainDecomposition(comm);
- break;
- case cmd_setMPIFComm:
- CHECK_NOTINIT(initialized,word);
- comm.Set_fcomm(val);
- atoms.setDomainDecomposition(comm);
- break;
- case cmd_setMPImultiSimComm:
- CHECK_NOTINIT(initialized,word);
- multi_sim_comm.Set_comm(val);
- break;
- case cmd_setNatoms:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setNatoms(*static_cast<int*>(val));
- break;
- case cmd_setTimestep:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setTimeStep(val);
- break;
- /* ADDED WITH API==2 */
- case cmd_setKbT:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.setKbT(val);
- break;
- /* ADDED WITH API==3 */
- case cmd_setRestart:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- if(*static_cast<int*>(val)!=0) restart=true;
- break;
- /* ADDED WITH API==4 */
- case cmd_doCheckPoint:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- doCheckPoint = false;
- if(*static_cast<int*>(val)!=0) doCheckPoint = true;
- break;
- /* STOP API */
- case cmd_setMDEngine:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- MDEngine=static_cast<char*>(val);
- break;
- case cmd_setLog:
- CHECK_NOTINIT(initialized,word);
- log.link(static_cast<FILE*>(val));
- break;
- case cmd_setLogFile:
- CHECK_NOTINIT(initialized,word);
- CHECK_NOTNULL(val,word);
- log.open(static_cast<char*>(val));
- break;
- // other commands that should be used after initialization:
- case cmd_setStopFlag:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- stopFlag=static_cast<int*>(val);
- break;
- case cmd_getExchangesFlag:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- exchangePatterns.getFlag((*static_cast<int*>(val)));
- break;
- case cmd_setExchangesSeed:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- exchangePatterns.setSeed((*static_cast<int*>(val)));
- break;
- case cmd_setNumberOfReplicas:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- exchangePatterns.setNofR((*static_cast<int*>(val)));
- break;
- case cmd_getExchangesList:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- exchangePatterns.getList((static_cast<int*>(val)));
- break;
- case cmd_runFinalJobs:
- CHECK_INIT(initialized,word);
- runJobsAtEndOfCalculation();
- break;
- case cmd_isEnergyNeeded:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- if(atoms.isEnergyNeeded()) *(static_cast<int*>(val))=1;
- else *(static_cast<int*>(val))=0;
- break;
- case cmd_getBias:
- CHECK_INIT(initialized,word);
- CHECK_NOTNULL(val,word);
- atoms.double2MD(getBias()/(atoms.getMDUnits().getEnergy()/atoms.getUnits().getEnergy()),val);
- break;
- case cmd_checkAction:
- CHECK_NOTNULL(val,word);
- plumed_assert(nw==2);
- *(static_cast<int*>(val))=(actionRegister().check(words[1]) ? 1:0);
- break;
- case cmd_GREX:
- if(!grex) grex.reset(new GREX(*this));
- plumed_massert(grex,"error allocating grex");
- {
- std::string kk=words[1];
- for(unsigned i=2; i<words.size(); i++) kk+=" "+words[i];
- grex->cmd(kk.c_str(),val);
- }
- break;
- case cmd_CLTool:
- CHECK_NOTINIT(initialized,word);
- if(!cltool) cltool.reset(new CLToolMain);
- {
- std::string kk=words[1];
- for(unsigned i=2; i<words.size(); i++) kk+=" "+words[i];
- cltool->cmd(kk.c_str(),val);
+ try {
+
+ stopwatch.start();
+
+ std::vector<std::string> words=Tools::getWords(word);
+ unsigned nw=words.size();
+ if(nw==0) {
+ // do nothing
+ } else {
+ int iword=-1;
+ double d;
+ const auto it=plumedMainWordMap().find(words[0]);
+ if(it!=plumedMainWordMap().end()) iword=it->second;
+ switch(iword) {
+ case cmd_setBox:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setBox(val);
+ break;
+ case cmd_setPositions:
+ CHECK_INIT(initialized,word);
+ atoms.setPositions(val);
+ break;
+ case cmd_setMasses:
+ CHECK_INIT(initialized,word);
+ atoms.setMasses(val);
+ break;
+ case cmd_setCharges:
+ CHECK_INIT(initialized,word);
+ atoms.setCharges(val);
+ break;
+ case cmd_setPositionsX:
+ CHECK_INIT(initialized,word);
+ atoms.setPositions(val,0);
+ break;
+ case cmd_setPositionsY:
+ CHECK_INIT(initialized,word);
+ atoms.setPositions(val,1);
+ break;
+ case cmd_setPositionsZ:
+ CHECK_INIT(initialized,word);
+ atoms.setPositions(val,2);
+ break;
+ case cmd_setVirial:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setVirial(val);
+ break;
+ case cmd_setEnergy:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setEnergy(val);
+ break;
+ case cmd_setForces:
+ CHECK_INIT(initialized,word);
+ atoms.setForces(val);
+ break;
+ case cmd_setForcesX:
+ CHECK_INIT(initialized,word);
+ atoms.setForces(val,0);
+ break;
+ case cmd_setForcesY:
+ CHECK_INIT(initialized,word);
+ atoms.setForces(val,1);
+ break;
+ case cmd_setForcesZ:
+ CHECK_INIT(initialized,word);
+ atoms.setForces(val,2);
+ break;
+ case cmd_calc:
+ CHECK_INIT(initialized,word);
+ calc();
+ break;
+ case cmd_prepareDependencies:
+ CHECK_INIT(initialized,word);
+ prepareDependencies();
+ break;
+ case cmd_shareData:
+ CHECK_INIT(initialized,word);
+ shareData();
+ break;
+ case cmd_prepareCalc:
+ CHECK_INIT(initialized,word);
+ prepareCalc();
+ break;
+ case cmd_performCalc:
+ CHECK_INIT(initialized,word);
+ performCalc();
+ break;
+ case cmd_performCalcNoUpdate:
+ CHECK_INIT(initialized,word);
+ performCalcNoUpdate();
+ break;
+ case cmd_update:
+ CHECK_INIT(initialized,word);
+ update();
+ break;
+ case cmd_setStep:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ step=(*static_cast<int*>(val));
+ atoms.startStep();
+ break;
+ case cmd_setStepLong:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ step=(*static_cast<long int*>(val));
+ atoms.startStep();
+ break;
+ // words used less frequently:
+ case cmd_setAtomsNlocal:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setAtomsNlocal(*static_cast<int*>(val));
+ break;
+ case cmd_setAtomsGatindex:
+ CHECK_INIT(initialized,word);
+ atoms.setAtomsGatindex(static_cast<int*>(val),false);
+ break;
+ case cmd_setAtomsFGatindex:
+ CHECK_INIT(initialized,word);
+ atoms.setAtomsGatindex(static_cast<int*>(val),true);
+ break;
+ case cmd_setAtomsContiguous:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setAtomsContiguous(*static_cast<int*>(val));
+ break;
+ case cmd_createFullList:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.createFullList(static_cast<int*>(val));
+ break;
+ case cmd_getFullList:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.getFullList(static_cast<int**>(val));
+ break;
+ case cmd_clearFullList:
+ CHECK_INIT(initialized,word);
+ atoms.clearFullList();
+ break;
+ /* ADDED WITH API==6 */
+ case cmd_getDataRank:
+ CHECK_INIT(initialized,words[0]); plumed_assert(nw==2 || nw==3);
+ if( nw==2 ) DataFetchingObject::get_rank( actionSet, words[1], "", static_cast<long*>(val) );
+ else DataFetchingObject::get_rank( actionSet, words[1], words[2], static_cast<long*>(val) );
+ break;
+ /* ADDED WITH API==6 */
+ case cmd_getDataShape:
+ CHECK_INIT(initialized,words[0]); plumed_assert(nw==2 || nw==3);
+ if( nw==2 ) DataFetchingObject::get_shape( actionSet, words[1], "", static_cast<long*>(val) );
+ else DataFetchingObject::get_shape( actionSet, words[1], words[2], static_cast<long*>(val) );
+ break;
+ /* ADDED WITH API==6 */
+ case cmd_setMemoryForData:
+ CHECK_INIT(initialized,words[0]); plumed_assert(nw==2 || nw==3);
+ if( nw==2 ) mydatafetcher->setData( words[1], "", val );
+ else mydatafetcher->setData( words[1], words[2], val );
+ break;
+ case cmd_read:
+ CHECK_INIT(initialized,word);
+ if(val)readInputFile(static_cast<char*>(val));
+ else readInputFile("plumed.dat");
+ break;
+ case cmd_readInputLine:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ readInputLine(static_cast<char*>(val));
+ break;
+ case cmd_clear:
+ CHECK_INIT(initialized,word);
+ actionSet.clearDelete();
+ break;
+ case cmd_getApiVersion:
+ CHECK_NOTNULL(val,word);
+ *(static_cast<int*>(val))=6;
+ break;
+ // commands which can be used only before initialization:
+ case cmd_init:
+ CHECK_NOTINIT(initialized,word);
+ init();
+ break;
+ case cmd_setRealPrecision:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setRealPrecision(*static_cast<int*>(val));
+ mydatafetcher=DataFetchingObject::create(*static_cast<int*>(val),*this);
+ break;
+ case cmd_setMDLengthUnits:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.MD2double(val,d);
+ atoms.setMDLengthUnits(d);
+ break;
+ case cmd_setMDChargeUnits:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.MD2double(val,d);
+ atoms.setMDChargeUnits(d);
+ break;
+ case cmd_setMDMassUnits:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.MD2double(val,d);
+ atoms.setMDMassUnits(d);
+ break;
+ case cmd_setMDEnergyUnits:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.MD2double(val,d);
+ atoms.setMDEnergyUnits(d);
+ break;
+ case cmd_setMDTimeUnits:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.MD2double(val,d);
+ atoms.setMDTimeUnits(d);
+ break;
+ case cmd_setNaturalUnits:
+ // set the boltzman constant for MD in natural units (kb=1)
+ // only needed in LJ codes if the MD is passing temperatures to plumed (so, not yet...)
+ // use as cmd("setNaturalUnits")
+ CHECK_NOTINIT(initialized,word);
+ atoms.setMDNaturalUnits(true);
+ break;
+ case cmd_setNoVirial:
+ CHECK_NOTINIT(initialized,word);
+ novirial=true;
+ break;
+ case cmd_setPlumedDat:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ plumedDat=static_cast<char*>(val);
+ break;
+ case cmd_setMPIComm:
+ CHECK_NOTINIT(initialized,word);
+ comm.Set_comm(val);
+ atoms.setDomainDecomposition(comm);
+ break;
+ case cmd_setMPIFComm:
+ CHECK_NOTINIT(initialized,word);
+ comm.Set_fcomm(val);
+ atoms.setDomainDecomposition(comm);
+ break;
+ case cmd_setMPImultiSimComm:
+ CHECK_NOTINIT(initialized,word);
+ multi_sim_comm.Set_comm(val);
+ break;
+ case cmd_setNatoms:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setNatoms(*static_cast<int*>(val));
+ break;
+ case cmd_setTimestep:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setTimeStep(val);
+ break;
+ /* ADDED WITH API==2 */
+ case cmd_setKbT:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.setKbT(val);
+ break;
+ /* ADDED WITH API==3 */
+ case cmd_setRestart:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ if(*static_cast<int*>(val)!=0) restart=true;
+ break;
+ /* ADDED WITH API==4 */
+ case cmd_doCheckPoint:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ doCheckPoint = false;
+ if(*static_cast<int*>(val)!=0) doCheckPoint = true;
+ break;
+ /* STOP API */
+ case cmd_setMDEngine:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ MDEngine=static_cast<char*>(val);
+ break;
+ case cmd_setLog:
+ CHECK_NOTINIT(initialized,word);
+ log.link(static_cast<FILE*>(val));
+ break;
+ case cmd_setLogFile:
+ CHECK_NOTINIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ log.open(static_cast<char*>(val));
+ break;
+ // other commands that should be used after initialization:
+ case cmd_setStopFlag:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ stopFlag=static_cast<int*>(val);
+ break;
+ case cmd_getExchangesFlag:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ exchangePatterns.getFlag((*static_cast<int*>(val)));
+ break;
+ case cmd_setExchangesSeed:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ exchangePatterns.setSeed((*static_cast<int*>(val)));
+ break;
+ case cmd_setNumberOfReplicas:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ exchangePatterns.setNofR((*static_cast<int*>(val)));
+ break;
+ case cmd_getExchangesList:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ exchangePatterns.getList((static_cast<int*>(val)));
+ break;
+ case cmd_runFinalJobs:
+ CHECK_INIT(initialized,word);
+ runJobsAtEndOfCalculation();
+ break;
+ case cmd_isEnergyNeeded:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ if(atoms.isEnergyNeeded()) *(static_cast<int*>(val))=1;
+ else *(static_cast<int*>(val))=0;
+ break;
+ case cmd_getBias:
+ CHECK_INIT(initialized,word);
+ CHECK_NOTNULL(val,word);
+ atoms.double2MD(getBias()/(atoms.getMDUnits().getEnergy()/atoms.getUnits().getEnergy()),val);
+ break;
+ case cmd_checkAction:
+ CHECK_NOTNULL(val,word);
+ plumed_assert(nw==2);
+ *(static_cast<int*>(val))=(actionRegister().check(words[1]) ? 1:0);
+ break;
+ case cmd_GREX:
+ if(!grex) grex.reset(new GREX(*this));
+ plumed_massert(grex,"error allocating grex");
+ {
+ std::string kk=words[1];
+ for(unsigned i=2; i<words.size(); i++) kk+=" "+words[i];
+ grex->cmd(kk.c_str(),val);
+ }
+ break;
+ case cmd_CLTool:
+ CHECK_NOTINIT(initialized,word);
+ if(!cltool) cltool.reset(new CLToolMain);
+ {
+ std::string kk=words[1];
+ for(unsigned i=2; i<words.size(); i++) kk+=" "+words[i];
+ cltool->cmd(kk.c_str(),val);
+ }
+ break;
+ default:
+ plumed_merror("cannot interpret cmd(\"" + word + "\"). check plumed developers manual to see the available commands.");
+ break;
}
- break;
- default:
- plumed_merror("cannot interpret cmd(\"" + word + "\"). check plumed developers manual to see the available commands.");
- break;
}
+ stopwatch.pause();
+
+ } catch (Exception &e) {
+ if(log.isOpen()) {
+ log<<"\n\n################################################################################\n\n";
+ log<<e.what();
+ log<<"\n\n################################################################################\n\n";
+ log.flush();
+ }
+ throw;
}
- stopwatch.pause();
}
////////////////////////////////////////////////////////////////////////
--
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