686 |
|
|
687 |
|
if (globals->haveThermalTime()){ |
688 |
|
info[i].thermalTime = globals->getThermalTime(); |
689 |
+ |
} |
690 |
+ |
|
691 |
+ |
info[i].resetIntegrator = 0; |
692 |
+ |
if( globals->haveResetTime() ){ |
693 |
+ |
info[i].resetTime = globals->getResetTime(); |
694 |
+ |
info[i].resetIntegrator = 1; |
695 |
|
} |
696 |
|
|
697 |
|
// check for the temperature set flag |
1349 |
|
int k; |
1350 |
|
|
1351 |
|
NVT<RealIntegrator>* myNVT = NULL; |
1352 |
< |
NPTi<RealIntegrator>* myNPTi = NULL; |
1352 |
> |
NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
1353 |
|
NPTf<RealIntegrator>* myNPTf = NULL; |
1354 |
|
NPTim<RealIntegrator>* myNPTim = NULL; |
1355 |
|
NPTfm<RealIntegrator>* myNPTfm = NULL; |
1389 |
|
case NPTi_ENS: |
1390 |
|
if (globals->haveZconstraints()){ |
1391 |
|
setupZConstraint(info[k]); |
1392 |
< |
myNPTi = new ZConstraint<NPTi<RealIntegrator> >(&(info[k]), the_ff); |
1392 |
> |
myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1393 |
|
} |
1394 |
|
else |
1395 |
< |
myNPTi = new NPTi<RealIntegrator>(&(info[k]), the_ff); |
1395 |
> |
myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff); |
1396 |
|
|
1397 |
|
myNPTi->setTargetTemp(globals->getTargetTemp()); |
1398 |
|
|
1621 |
|
} |
1622 |
|
theInfo.addProperty(zconsTol); |
1623 |
|
|
1624 |
< |
//set Force Substraction Policy |
1624 |
> |
//set Force Subtraction Policy |
1625 |
|
StringData* zconsForcePolicy = new StringData(); |
1626 |
|
zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); |
1627 |
|
|
1630 |
|
} |
1631 |
|
else{ |
1632 |
|
sprintf(painCave.errMsg, |
1633 |
< |
"ZConstraint Warning: User does not set force substraction policy, " |
1634 |
< |
"average force substraction policy is used\n"); |
1633 |
> |
"ZConstraint Warning: User does not set force Subtraction policy, " |
1634 |
> |
"PolicyByMass is used\n"); |
1635 |
|
painCave.isFatal = 0; |
1636 |
|
simError(); |
1637 |
< |
zconsForcePolicy->setData("BYNUMBER"); |
1637 |
> |
zconsForcePolicy->setData("BYMASS"); |
1638 |
|
} |
1639 |
|
|
1640 |
|
theInfo.addProperty(zconsForcePolicy); |
1672 |
|
zconsParaData->addItem(tempParaItem); |
1673 |
|
} |
1674 |
|
|
1675 |
+ |
//check the uniqueness of index |
1676 |
+ |
if(!zconsParaData->isIndexUnique()){ |
1677 |
+ |
sprintf(painCave.errMsg, |
1678 |
+ |
"ZConstraint Error: molIndex is not unique\n"); |
1679 |
+ |
painCave.isFatal = 1; |
1680 |
+ |
simError(); |
1681 |
+ |
} |
1682 |
+ |
|
1683 |
|
//sort the parameters by index of molecules |
1684 |
|
zconsParaData->sortByIndex(); |
1685 |
< |
|
1685 |
> |
|
1686 |
|
//push data into siminfo, therefore, we can retrieve later |
1687 |
|
theInfo.addProperty(zconsParaData); |
1688 |
|
} |