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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 781 by mmeineke, Mon Sep 22 21:23:25 2003 UTC vs.
Revision 782 by mmeineke, Tue Sep 23 20:34:31 2003 UTC

# Line 1340 | Line 1340 | void SimSetup::makeIntegrator(void){
1340   void SimSetup::makeIntegrator(void){
1341    int k;
1342  
1343 +  NVE<RealIntegrator>* myNVE = NULL;
1344    NVT<RealIntegrator>* myNVT = NULL;
1345    NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1346    NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
# Line 1349 | Line 1350 | void SimSetup::makeIntegrator(void){
1350        case NVE_ENS:
1351          if (globals->haveZconstraints()){
1352            setupZConstraint(info[k]);
1353 <          new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1353 >          myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1354          }
1355 <        else
1356 <          new NVE<RealIntegrator>(&(info[k]), the_ff);
1355 >        else{
1356 >          myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1357 >        }
1358 >        
1359 >        info->the_integrator = myNVE;
1360          break;
1361  
1362        case NVT_ENS:
# Line 1374 | Line 1378 | void SimSetup::makeIntegrator(void){
1378            painCave.isFatal = 1;
1379            simError();
1380          }
1381 +
1382 +        info->the_integrator = myNVT;
1383          break;
1384  
1385        case NPTi_ENS:
# Line 1415 | Line 1421 | void SimSetup::makeIntegrator(void){
1421            painCave.isFatal = 1;
1422            simError();
1423          }
1424 +
1425 +        info->the_integrator = myNPTi;
1426          break;
1427  
1428        case NPTf_ENS:
# Line 1456 | Line 1464 | void SimSetup::makeIntegrator(void){
1464            painCave.isFatal = 1;
1465            simError();
1466          }
1467 +
1468 +        info->the_integrator = myNPTf;
1469          break;
1470  
1471        default:

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