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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 787 by mmeineke, Thu Sep 25 19:27:15 2003 UTC vs.
Revision 814 by mmeineke, Thu Oct 23 19:57:25 2003 UTC

# Line 4 | Line 4
4   #include <cmath>
5   #include <string>
6   #include <sprng.h>
7 –
7   #include "SimSetup.hpp"
8   #include "ReadWrite.hpp"
9   #include "parse_me.h"
# Line 22 | Line 21
21   #define NVT_ENS        1
22   #define NPTi_ENS       2
23   #define NPTf_ENS       3
24 + #define NPTxyz_ENS     4
25 +
26  
27   #define FF_DUFF 0
28   #define FF_LJ   1
# Line 107 | Line 108 | void SimSetup::createSim(void){
108  
109    if (!isInfoArray){
110      initSystemCoords();
111 +
112 +    if( !(globals->getUseInitTime()) )
113 +      info[0].currentTime = 0.0;
114    }  
115  
116    // make the output filenames
# Line 601 | Line 605 | void SimSetup::gatherInfo(void){
605    else if (!strcasecmp(ensemble, "NPTf")){
606      ensembleCase = NPTf_ENS;
607    }
608 +  else if (!strcasecmp(ensemble, "NPTxyz")){
609 +    ensembleCase = NPTxyz_ENS;
610 +  }
611    else{
612      sprintf(painCave.errMsg,
613              "SimSetup Warning. Unrecognized Ensemble -> %s, "
# Line 1346 | Line 1353 | void SimSetup::makeIntegrator(void){
1353    NVT<RealIntegrator>* myNVT = NULL;
1354    NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1355    NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1356 +  NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1357    
1358    for (k = 0; k < nInfo; k++){
1359      switch (ensembleCase){
# Line 1469 | Line 1477 | void SimSetup::makeIntegrator(void){
1477  
1478          info->the_integrator = myNPTf;
1479          break;
1480 +
1481 +      case NPTxyz_ENS:
1482 +        if (globals->haveZconstraints()){
1483 +          setupZConstraint(info[k]);
1484 +          myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1485 +        }
1486 +        else
1487 +          myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1488  
1489 +        myNPTxyz->setTargetTemp(globals->getTargetTemp());
1490 +
1491 +        if (globals->haveTargetPressure())
1492 +          myNPTxyz->setTargetPressure(globals->getTargetPressure());
1493 +        else{
1494 +          sprintf(painCave.errMsg,
1495 +                  "SimSetup error: If you use a constant pressure\n"
1496 +                  "    ensemble, you must set targetPressure in the BASS file.\n");
1497 +          painCave.isFatal = 1;
1498 +          simError();
1499 +        }    
1500 +
1501 +        if (globals->haveTauThermostat())
1502 +          myNPTxyz->setTauThermostat(globals->getTauThermostat());
1503 +        else{
1504 +          sprintf(painCave.errMsg,
1505 +                  "SimSetup error: If you use an NPT\n"
1506 +                  "    ensemble, you must set tauThermostat.\n");
1507 +          painCave.isFatal = 1;
1508 +          simError();
1509 +        }
1510 +
1511 +        if (globals->haveTauBarostat())
1512 +          myNPTxyz->setTauBarostat(globals->getTauBarostat());
1513 +        else{
1514 +          sprintf(painCave.errMsg,
1515 +                  "SimSetup error: If you use an NPT\n"
1516 +                  "    ensemble, you must set tauBarostat.\n");
1517 +          painCave.isFatal = 1;
1518 +          simError();
1519 +        }
1520 +
1521 +        info->the_integrator = myNPTxyz;
1522 +        break;
1523 +
1524        default:
1525          sprintf(painCave.errMsg,
1526                  "SimSetup Error. Unrecognized ensemble in case statement.\n");

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