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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 811 by mmeineke, Tue Oct 21 19:33:19 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 1 | Line 1
1   #include <algorithm>
2 < #include <cstdlib>
2 > #include <stdlib.h>
3   #include <iostream>
4 < #include <cmath>
4 > #include <math.h>
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
29   #define FF_EAM  2
# Line 30 | Line 31 | SimSetup::SimSetup(){
31   using namespace std;
32  
33   SimSetup::SimSetup(){
34 +  
35 +  initSuspend = false;
36    isInfoArray = 0;
37    nInfo = 1;
38  
# Line 52 | Line 55 | void SimSetup::setSimInfo(SimInfo* the_info, int theNi
55    info = the_info;
56    nInfo = theNinfo;
57    isInfoArray = 1;
58 +  initSuspend = true;
59   }
60  
61  
# Line 105 | Line 109 | void SimSetup::createSim(void){
109  
110    // initialize the system coordinates
111  
112 <  if (!isInfoArray){
112 >  if ( !initSuspend ){
113      initSystemCoords();
114  
115      if( !(globals->getUseInitTime()) )
# Line 604 | Line 608 | void SimSetup::gatherInfo(void){
608    else if (!strcasecmp(ensemble, "NPTf")){
609      ensembleCase = NPTf_ENS;
610    }
611 +  else if (!strcasecmp(ensemble, "NPTxyz")){
612 +    ensembleCase = NPTxyz_ENS;
613 +  }
614    else{
615      sprintf(painCave.errMsg,
616              "SimSetup Warning. Unrecognized Ensemble -> %s, "
# Line 1349 | Line 1356 | void SimSetup::makeIntegrator(void){
1356    NVT<RealIntegrator>* myNVT = NULL;
1357    NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1358    NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1359 +  NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1360    
1361    for (k = 0; k < nInfo; k++){
1362      switch (ensembleCase){
# Line 1473 | Line 1481 | void SimSetup::makeIntegrator(void){
1481          info->the_integrator = myNPTf;
1482          break;
1483  
1484 +      case NPTxyz_ENS:
1485 +        if (globals->haveZconstraints()){
1486 +          setupZConstraint(info[k]);
1487 +          myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1488 +        }
1489 +        else
1490 +          myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1491 +
1492 +        myNPTxyz->setTargetTemp(globals->getTargetTemp());
1493 +
1494 +        if (globals->haveTargetPressure())
1495 +          myNPTxyz->setTargetPressure(globals->getTargetPressure());
1496 +        else{
1497 +          sprintf(painCave.errMsg,
1498 +                  "SimSetup error: If you use a constant pressure\n"
1499 +                  "    ensemble, you must set targetPressure in the BASS file.\n");
1500 +          painCave.isFatal = 1;
1501 +          simError();
1502 +        }    
1503 +
1504 +        if (globals->haveTauThermostat())
1505 +          myNPTxyz->setTauThermostat(globals->getTauThermostat());
1506 +        else{
1507 +          sprintf(painCave.errMsg,
1508 +                  "SimSetup error: If you use an NPT\n"
1509 +                  "    ensemble, you must set tauThermostat.\n");
1510 +          painCave.isFatal = 1;
1511 +          simError();
1512 +        }
1513 +
1514 +        if (globals->haveTauBarostat())
1515 +          myNPTxyz->setTauBarostat(globals->getTauBarostat());
1516 +        else{
1517 +          sprintf(painCave.errMsg,
1518 +                  "SimSetup error: If you use an NPT\n"
1519 +                  "    ensemble, you must set tauBarostat.\n");
1520 +          painCave.isFatal = 1;
1521 +          simError();
1522 +        }
1523 +
1524 +        info->the_integrator = myNPTxyz;
1525 +        break;
1526 +
1527        default:
1528          sprintf(painCave.errMsg,
1529                  "SimSetup Error. Unrecognized ensemble in case statement.\n");

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