| 453 |
|
|
| 454 |
|
getFortranGroupArray(this, mfact, ngroup, groupList, groupStart); |
| 455 |
|
//it may not be a good idea to pass the address of first element in vector |
| 456 |
< |
//since c++ standard does not require vector to be stored continously in meomory |
| 457 |
< |
//Most of the compilers will organize the memory of vector continously |
| 456 |
> |
//since c++ standard does not require vector to be stored continuously in meomory |
| 457 |
> |
//Most of the compilers will organize the memory of vector continuously |
| 458 |
|
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
| 459 |
|
&nGlobalExcludes, globalExcludes, molMembershipArray, |
| 460 |
|
&mfact[0], &ngroup, &groupList[0], &groupStart[0], &isError); |
| 607 |
|
if(myMols[i].belongToCutoffGroup(atomIndex)) |
| 608 |
|
continue; |
| 609 |
|
else{ |
| 610 |
< |
mfact.push_back(myAtoms[j]->getMass()); |
| 610 |
> |
// this is a fraction of the cutoff group's mass, not the mass itself! |
| 611 |
> |
mfact.push_back(1.0); |
| 612 |
|
groupList.push_back(myAtoms[j]->getIndex() + 1); |
| 613 |
|
groupStart.push_back(curIndex++); |
| 614 |
|
} |
