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Commit a074950d authored by Giovanni Bussi's avatar Giovanni Bussi
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Improved cmd enum 

Defining a capitalized enum was useless in the end. I now use
cmd_string
as the name of the enum, where string is the string for the
cmd interpreter
parent ea6dc6a9
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src/core/PlumedMain.cpp
+ 63
− 61
View file @ a074950d
......@@ -127,293 +127,295 @@ void PlumedMain::cmd(const std::string & word,void*val){
if(it!=plumedMainWordMap().end()) iword=it->second;
switch(iword) {
double d;
case SETBOX: // cmd setBox
case cmd_setBox:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
atoms.setBox(val);
break;
case SETPOSITIONS: // cmd setPositions
case cmd_setPositions:
CHECK_INIT(initialized,word);
atoms.setPositions(val);
break;
case SETMASSES: // cmd setMasses
case cmd_setMasses:
CHECK_INIT(initialized,word);
atoms.setMasses(val);
break;
case SETCHARGES: // cmd setCharges
case cmd_setCharges:
CHECK_INIT(initialized,word);
atoms.setCharges(val);
break;
case SETPOSITIONSX: // cmd setPositionsX
case cmd_setPositionsX:
CHECK_INIT(initialized,word);
atoms.setPositions(val,0);
break;
case SETPOSITIONSY: // cmd setPositionsY
case cmd_setPositionsY:
CHECK_INIT(initialized,word);
atoms.setPositions(val,1);
break;
case SETPOSITIONSZ: // cmd setPositionsZ
case cmd_setPositionsZ:
CHECK_INIT(initialized,word);
atoms.setPositions(val,2);
break;
case SETVIRIAL: // cmd setVirial
case cmd_setVirial:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
atoms.setVirial(val);
break;
case SETENERGY: // cmd setEnergy
case cmd_setEnergy:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
atoms.setEnergy(val);
break;
case SETFORCES: // cmd setForces
case cmd_setForces:
CHECK_INIT(initialized,word);
atoms.setForces(val);
break;
case SETFORCESX: // cmd setForcesX
case cmd_setForcesX:
CHECK_INIT(initialized,word);
atoms.setForces(val,0);
break;
case SETFORCESY: // cmd setForcesY
case cmd_setForcesY:
CHECK_INIT(initialized,word);
atoms.setForces(val,1);
break;
case SETFORCESZ: // cmd setForcesZ
case cmd_setForcesZ:
CHECK_INIT(initialized,word);
atoms.setForces(val,2);
break;
case CALC: // cmd calc
case cmd_calc:
CHECK_INIT(initialized,word);
calc();
break;
case PREPAREDEPENDENCIES: // cmd prepareDependencies
case cmd_prepareDependencies:
CHECK_INIT(initialized,word);
prepareDependencies();
break;
case SHAREDATA: // cmd shareData
case cmd_shareData:
CHECK_INIT(initialized,word);
shareData();
break;
case PREPARECALC: // cmd prepareCalc
case cmd_prepareCalc:
CHECK_INIT(initialized,word);
prepareCalc();
break;
case PERFORMCALC: // cmd performCalc
case cmd_performCalc:
CHECK_INIT(initialized,word);
performCalc();
break;
case PERFORMCALCNOUPDATE: // cmd performCalcNoUpdate
case cmd_performCalcNoUpdate:
CHECK_INIT(initialized,word);
performCalcNoUpdate();
break;
case UPDATE: // cmd update
case cmd_update:
CHECK_INIT(initialized,word);
update();
break;
case SETSTEP: // cmd setStep
case cmd_setStep:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
step=(*static_cast<int*>(val));
atoms.startStep();
break;
case SETSTEPLONG: // cmd setStepLong
case cmd_setStepLong:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
step=(*static_cast<long int*>(val));
atoms.startStep();
break;
// words used less frequently:
case SETATOMSNLOCAL: // cmd setAtomsNlocal
case cmd_setAtomsNlocal:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
atoms.setAtomsNlocal(*static_cast<int*>(val));
break;
case SETATOMSGATINDEX: // cmd setAtomsGatindex
case cmd_setAtomsGatindex:
CHECK_INIT(initialized,word);
atoms.setAtomsGatindex(static_cast<int*>(val),false);
break;
case SETATOMSFGATINDEX: // cmd setAtomsFGatindex
case cmd_setAtomsFGatindex:
CHECK_INIT(initialized,word);
atoms.setAtomsGatindex(static_cast<int*>(val),true);
break;
case SETATOMSCONTIGUOUS: // cmd setAtomsContiguous
case cmd_setAtomsContiguous:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
atoms.setAtomsContiguous(*static_cast<int*>(val));
break;
case CREATEFULLLIST: // cmd createFullList
case cmd_createFullList:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
atoms.createFullList(static_cast<int*>(val));
break;
case GETFULLLIST: // cmd getFullList
case cmd_getFullList:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
atoms.getFullList(static_cast<int**>(val));
break;
case CLEARFULLLIST: // cmd clearFullList
case cmd_clearFullList:
CHECK_INIT(initialized,word);
atoms.clearFullList();
break;
case READ: // cmd read
case cmd_read:
CHECK_INIT(initialized,word);
if(val)readInputFile(static_cast<char*>(val));
else readInputFile("plumed.dat");
break;
case READINPUTLINE: // cmd readInputLine
case cmd_readInputLine:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
readInputLine(static_cast<char*>(val));
break;
case CLEAR: // cmd clear
case cmd_clear:
CHECK_INIT(initialized,word);
actionSet.clearDelete();
break;
case GETAPIVERSION: // cmd getApiVersion
case cmd_getApiVersion:
CHECK_NULL(val,word);
*(static_cast<int*>(val))=4;
break;
// commands which can be used only before initialization:
case INIT: // cmd init
case cmd_init:
CHECK_NOTINIT(initialized,word);
init();
break;
case SETREALPRECISION: // cmd setRealPrecision
case cmd_setRealPrecision:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.setRealPrecision(*static_cast<int*>(val));
break;
case SETMDLENGTHUNITS: // cmd setMDLengthUnits
case cmd_setMDLengthUnits:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.MD2double(val,d);
atoms.setMDLengthUnits(d);
break;
case SETMDCHARGEUNITS: // cmd setMDChargeUnits
case cmd_setMDChargeUnits:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.MD2double(val,d);
atoms.setMDChargeUnits(d);
break;
case SETMDMASSUNITS: // cmd setMDMassUnits
case cmd_setMDMassUnits:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.MD2double(val,d);
atoms.setMDMassUnits(d);
break;
case SETMDENERGYUNITS: // cmd setMDEnergyUnits
case cmd_setMDEnergyUnits:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.MD2double(val,d);
atoms.setMDEnergyUnits(d);
break;
case SETMDTIMEUNITS: // cmd setMDTimeUnits
case cmd_setMDTimeUnits:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.MD2double(val,d);
atoms.setMDTimeUnits(d);
break;
case SETNATURALUNITS: // cmd setNaturalUnits
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 SETNOVIRIAL: // cmd setNoVirial
case cmd_setNoVirial:
CHECK_NOTINIT(initialized,word);
novirial=true;
break;
case SETPLUMEDDAT: // cmd setPlumedDat
case cmd_setPlumedDat:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
plumedDat=static_cast<char*>(val);
break;
case SETMPICOMM: // cmd setMPIComm
case cmd_setMPIComm:
CHECK_NOTINIT(initialized,word);
comm.Set_comm(val);
atoms.setDomainDecomposition(comm);
break;
case SETMPIFCOMM: // cmd setMPIFComm
case cmd_setMPIFComm:
CHECK_NOTINIT(initialized,word);
comm.Set_fcomm(val);
atoms.setDomainDecomposition(comm);
break;
case SETMPIMULTISIMCOMM: // cmd setMPImultiSimComm
case cmd_setMPImultiSimComm:
CHECK_NOTINIT(initialized,word);
multi_sim_comm.Set_comm(val);
break;
case SETNATOMS: // cmd setNatoms
case cmd_setNatoms:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.setNatoms(*static_cast<int*>(val));
break;
case SETTIMESTEP: // cmd setTimestep
case cmd_setTimestep:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.setTimeStep(val);
break;
case SETKBT: /* ADDED WITH API==2 */ // cmd setKbT
/* ADDED WITH API==2 */
case cmd_setKbT:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
atoms.setKbT(val);
break;
case SETRESTART: /* ADDED WITH API==3 */ // cmd setRestart
/* ADDED WITH API==3 */
case cmd_setRestart:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
if(*static_cast<int*>(val)!=0) restart=true;
break;
case SETMDENGINE: // cmd setMDEngine
case cmd_setMDEngine:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
MDEngine=static_cast<char*>(val);
break;
case SETLOG: // cmd setLog
case cmd_setLog:
CHECK_NOTINIT(initialized,word);
log.link(static_cast<FILE*>(val));
break;
case SETLOGFILE: // cmd setLogFile
case cmd_setLogFile:
CHECK_NOTINIT(initialized,word);
CHECK_NULL(val,word);
log.open(static_cast<char*>(val));
break;
// other commands that should be used after initialization:
case SETSTOPFLAG: // cmd setStopFlag
case cmd_setStopFlag:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
stopFlag=static_cast<int*>(val);
break;
case GETEXCHANGESFLAG: // cmd getExchangesFlag
case cmd_getExchangesFlag:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
exchangePatterns.getFlag((*static_cast<int*>(val)));
break;
case SETEXCHANGESSEED: // cmd setExchangesSeed
case cmd_setExchangesSeed:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
exchangePatterns.setSeed((*static_cast<int*>(val)));
break;
case SETNUMBEROFREPLICAS: // cmd setNumberOfReplicas
case cmd_setNumberOfReplicas:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
exchangePatterns.setNofR((*static_cast<int*>(val)));
break;
case GETEXCHANGESLIST: // cmd getExchangesList
case cmd_getExchangesList:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
exchangePatterns.getList((static_cast<int*>(val)));
break;
case RUNFINALJOBS: // cmd runFinalJobs
case cmd_runFinalJobs:
CHECK_INIT(initialized,word);
runJobsAtEndOfCalculation();
break;
case ISENERGYNEEDED: // cmd isEnergyNeeded
case cmd_isEnergyNeeded:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
if(atoms.isEnergyNeeded()) *(static_cast<int*>(val))=1;
else *(static_cast<int*>(val))=0;
break;
case GETBIAS: // cmd getBias
case cmd_getBias:
CHECK_INIT(initialized,word);
CHECK_NULL(val,word);
d=getBias()/(atoms.getMDUnits().getEnergy()/atoms.getUnits().getEnergy());
......
src/maketools/makecmd
+ 9
− 6
View file @ a074950d
......@@ -2,12 +2,15 @@
awk -v opt=$1 '
{
if($1=="case" && $(NF-1)=="cmd"){
i++;
string[i]=$NF
enum[i]=$2
sub(":","",enum[i]);
} }END{
if($1=="case" && match($2,"^cmd_.*:")){
i++;
enum[i]=$2;
sub(":","",enum[i]);
string[i]=$2;
sub(":","",string[i]);
sub("^cmd_","",string[i]);
}
}END{
n=i;
if(opt=="enum"){
print "enum {"
......
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