| 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; |
| 1356 |
< |
|
| 1356 |
> |
|
| 1357 |
|
for (k = 0; k < nInfo; k++){ |
| 1358 |
|
switch (ensembleCase){ |
| 1359 |
|
case NVE_ENS: |
| 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 |
|
} |
