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 |
|
} |