# | Line 686 | Line 686 | void SimSetup::gatherInfo(void){ | |
---|---|---|
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 | |
# | Line 1343 | Line 1349 | void SimSetup::makeIntegrator(void){ | |
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: | |
# | Line 1383 | Line 1389 | void SimSetup::makeIntegrator(void){ | |
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 | ||
# | Line 1615 | Line 1621 | void SimSetup::setupZConstraint(SimInfo& theInfo){ | |
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 | ||
# | Line 1624 | Line 1630 | void SimSetup::setupZConstraint(SimInfo& theInfo){ | |
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); | |
# | Line 1666 | Line 1672 | void SimSetup::setupZConstraint(SimInfo& theInfo){ | |
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 | } |
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