| 1625 |
|
else{ |
| 1626 |
|
sprintf(painCave.errMsg, |
| 1627 |
|
"ZConstraint Warning: User does not set force substraction policy, " |
| 1628 |
< |
"average force substraction policy is used\n"); |
| 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); |
| 1664 |
|
tempParaItem.kRatio = zconStamp[i]->getKratio(); |
| 1665 |
|
|
| 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 |
|
} |
