| 1347 |
|
NPTf<RealIntegrator>* myNPTf = NULL; |
| 1348 |
|
NPTim<RealIntegrator>* myNPTim = NULL; |
| 1349 |
|
NPTfm<RealIntegrator>* myNPTfm = NULL; |
| 1350 |
< |
|
| 1350 |
> |
|
| 1351 |
|
for (k = 0; k < nInfo; k++){ |
| 1352 |
|
switch (ensembleCase){ |
| 1353 |
|
case NVE_ENS: |
| 1615 |
|
} |
| 1616 |
|
theInfo.addProperty(zconsTol); |
| 1617 |
|
|
| 1618 |
< |
//set Force Substraction Policy |
| 1618 |
> |
//set Force Subtraction Policy |
| 1619 |
|
StringData* zconsForcePolicy = new StringData(); |
| 1620 |
|
zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); |
| 1621 |
|
|
| 1624 |
|
} |
| 1625 |
|
else{ |
| 1626 |
|
sprintf(painCave.errMsg, |
| 1627 |
< |
"ZConstraint Warning: User does not set force substraction policy, " |
| 1628 |
< |
"average force substraction policy is used\n"); |
| 1627 |
> |
"ZConstraint Warning: User does not set force Subtraction policy, " |
| 1628 |
> |
"PolicyByMass is used\n"); |
| 1629 |
|
painCave.isFatal = 0; |
| 1630 |
|
simError(); |
| 1631 |
< |
zconsForcePolicy->setData("BYNUMBER"); |
| 1631 |
> |
zconsForcePolicy->setData("BYMASS"); |
| 1632 |
|
} |
| 1633 |
|
|
| 1634 |
|
theInfo.addProperty(zconsForcePolicy); |
| 1666 |
|
zconsParaData->addItem(tempParaItem); |
| 1667 |
|
} |
| 1668 |
|
|
| 1669 |
+ |
//check the uniqueness of index |
| 1670 |
+ |
if(!zconsParaData->isIndexUnique()){ |
| 1671 |
+ |
sprintf(painCave.errMsg, |
| 1672 |
+ |
"ZConstraint Error: molIndex is not unique\n"); |
| 1673 |
+ |
painCave.isFatal = 1; |
| 1674 |
+ |
simError(); |
| 1675 |
+ |
} |
| 1676 |
+ |
|
| 1677 |
|
//sort the parameters by index of molecules |
| 1678 |
|
zconsParaData->sortByIndex(); |
| 1679 |
< |
|
| 1679 |
> |
|
| 1680 |
|
//push data into siminfo, therefore, we can retrieve later |
| 1681 |
|
theInfo.addProperty(zconsParaData); |
| 1682 |
|
} |
