| 1663 |
|
} |
| 1664 |
|
|
| 1665 |
|
theInfo.addProperty(zconsForcePolicy); |
| 1666 |
+ |
|
| 1667 |
+ |
//set zcons gap |
| 1668 |
+ |
DoubleData* zconsGap = new DoubleData(); |
| 1669 |
+ |
zconsGap->setID(ZCONSGAP_ID); |
| 1670 |
+ |
|
| 1671 |
+ |
if (globals->haveZConsGap()){ |
| 1672 |
+ |
zconsGap->setData(globals->getZconsGap()); |
| 1673 |
+ |
theInfo.addProperty(zconsGap); |
| 1674 |
+ |
} |
| 1675 |
+ |
|
| 1676 |
+ |
//set zcons fixtime |
| 1677 |
+ |
DoubleData* zconsFixtime = new DoubleData(); |
| 1678 |
+ |
zconsFixtime->setID(ZCONSFIXTIME_ID); |
| 1679 |
+ |
|
| 1680 |
+ |
if (globals->haveZConsFixTime()){ |
| 1681 |
+ |
zconsFixtime->setData(globals->getZconsFixtime()); |
| 1682 |
+ |
theInfo.addProperty(zconsFixtime); |
| 1683 |
+ |
} |
| 1684 |
+ |
|
| 1685 |
+ |
//set zconsUsingSMD |
| 1686 |
+ |
IntData* zconsUsingSMD = new IntData(); |
| 1687 |
+ |
zconsUsingSMD->setID(ZCONSUSINGSMD_ID); |
| 1688 |
|
|
| 1689 |
+ |
if (globals->haveZConsUsingSMD()){ |
| 1690 |
+ |
zconsUsingSMD->setData(globals->getZconsUsingSMD()); |
| 1691 |
+ |
theInfo.addProperty(zconsUsingSMD); |
| 1692 |
+ |
} |
| 1693 |
+ |
|
| 1694 |
|
//Determine the name of ouput file and add it into SimInfo's property list |
| 1695 |
|
//Be careful, do not use inFileName, since it is a pointer which |
| 1696 |
|
//point to a string at master node, and slave nodes do not contain that string |
| 1720 |
|
tempParaItem.zPos = zconStamp[i]->getZpos(); |
| 1721 |
|
tempParaItem.zconsIndex = zconStamp[i]->getMolIndex(); |
| 1722 |
|
tempParaItem.kRatio = zconStamp[i]->getKratio(); |
| 1723 |
< |
|
| 1723 |
> |
tempParaItem.havingCantVel = zconStamp[i]->haveCantVel(); |
| 1724 |
> |
tempParaItem.cantVel = zconStamp[i]->getCantVel(); |
| 1725 |
|
zconsParaData->addItem(tempParaItem); |
| 1726 |
|
} |
| 1727 |
|
|
| 1784 |
|
param->setLineSearchTol(globals->getMinLSTol()); |
| 1785 |
|
} |
| 1786 |
|
|
| 1787 |
< |
strcpy(ensemble, globals->getMinimizer()); |
| 1787 |
> |
strcpy(minimizerName, globals->getMinimizer()); |
| 1788 |
|
|
| 1789 |
|
if (!strcasecmp(minimizerName, "CG")){ |
| 1790 |
|
myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
| 1794 |
|
myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param); |
| 1795 |
|
} |
| 1796 |
|
else{ |
| 1797 |
< |
info[i].the_integrator = myOOPSEMinimizer; |
| 1797 |
> |
sprintf(painCave.errMsg, |
| 1798 |
> |
"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n"); |
| 1799 |
> |
painCave.isFatal = 0; |
| 1800 |
> |
simError(); |
| 1801 |
> |
|
| 1802 |
> |
myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
| 1803 |
|
} |
| 1804 |
+ |
info[i].the_integrator = myOOPSEMinimizer; |
| 1805 |
|
|
| 1806 |
|
//store the minimizer into simInfo |
| 1807 |
|
info[i].the_minimizer = myOOPSEMinimizer; |
