| 780 |
|
#endif |
| 781 |
|
|
| 782 |
|
return atomTypes; |
| 783 |
+ |
} |
| 784 |
+ |
|
| 785 |
+ |
|
| 786 |
+ |
int getGlobalCountOfType(AtomType* atype) { |
| 787 |
+ |
/* |
| 788 |
+ |
set<AtomType*> atypes = getSimulatedAtomTypes(); |
| 789 |
+ |
map<AtomType*, int> counts_; |
| 790 |
+ |
|
| 791 |
+ |
for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) { |
| 792 |
+ |
for(atom = mol->beginAtom(ai); atom != NULL; |
| 793 |
+ |
atom = mol->nextAtom(ai)) { |
| 794 |
+ |
atom->getAtomType(); |
| 795 |
+ |
} |
| 796 |
+ |
} |
| 797 |
+ |
*/ |
| 798 |
+ |
return 0; |
| 799 |
|
} |
| 800 |
|
|
| 801 |
|
void SimInfo::setupSimVariables() { |
| 895 |
|
|
| 896 |
|
|
| 897 |
|
void SimInfo::prepareTopology() { |
| 882 |
– |
int nExclude, nOneTwo, nOneThree, nOneFour; |
| 898 |
|
|
| 899 |
|
//calculate mass ratio of cutoff group |
| 900 |
|
SimInfo::MoleculeIterator mi; |
| 943 |
|
|
| 944 |
|
//scan topology |
| 945 |
|
|
| 931 |
– |
nExclude = excludedInteractions_.getSize(); |
| 932 |
– |
nOneTwo = oneTwoInteractions_.getSize(); |
| 933 |
– |
nOneThree = oneThreeInteractions_.getSize(); |
| 934 |
– |
nOneFour = oneFourInteractions_.getSize(); |
| 935 |
– |
|
| 946 |
|
int* excludeList = excludedInteractions_.getPairList(); |
| 947 |
|
int* oneTwoList = oneTwoInteractions_.getPairList(); |
| 948 |
|
int* oneThreeList = oneThreeInteractions_.getPairList(); |
| 1019 |
|
|
| 1020 |
|
|
| 1021 |
|
StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) { |
| 1022 |
< |
if (index >= IOIndexToIntegrableObject.size()) { |
| 1022 |
> |
if (index >= int(IOIndexToIntegrableObject.size())) { |
| 1023 |
|
sprintf(painCave.errMsg, |
| 1024 |
|
"SimInfo::getIOIndexToIntegrableObject Error: Integrable Object\n" |
| 1025 |
|
"\tindex exceeds number of known objects!\n"); |
