| 462 |
|
//setup fortran force field |
| 463 |
|
/** @deprecate */ |
| 464 |
|
int isError = 0; |
| 465 |
< |
initFortranFF( &fInfo_.SIM_uses_RF , &isError ); |
| 465 |
> |
initFortranFF( &fInfo_.SIM_uses_RF, &fInfo_.SIM_uses_UW, |
| 466 |
> |
&fInfo_.SIM_uses_DW, &isError ); |
| 467 |
|
if(isError){ |
| 468 |
|
sprintf( painCave.errMsg, |
| 469 |
|
"ForceField error: There was an error initializing the forceField in fortran.\n" ); |
| 520 |
|
//usePBC and useRF are from simParams |
| 521 |
|
int usePBC = simParams_->getPBC(); |
| 522 |
|
int useRF = simParams_->getUseRF(); |
| 523 |
+ |
int useUW = simParams_->getUseUndampedWolf(); |
| 524 |
+ |
int useDW = simParams_->getUseDampedWolf(); |
| 525 |
|
|
| 526 |
|
//loop over all of the atom types |
| 527 |
|
for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { |
| 586 |
|
|
| 587 |
|
temp = useRF; |
| 588 |
|
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 589 |
+ |
|
| 590 |
+ |
temp = useUW; |
| 591 |
+ |
MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 592 |
+ |
|
| 593 |
+ |
temp = useDW; |
| 594 |
+ |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 595 |
|
|
| 596 |
|
#endif |
| 597 |
|
|
| 608 |
|
fInfo_.SIM_uses_Shapes = useShape; |
| 609 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
| 610 |
|
fInfo_.SIM_uses_RF = useRF; |
| 611 |
+ |
fInfo_.SIM_uses_UW = useUW; |
| 612 |
+ |
fInfo_.SIM_uses_DW = useDW; |
| 613 |
|
|
| 614 |
|
if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
| 615 |
|
|
| 992 |
|
|
| 993 |
|
/* |
| 994 |
|
Return intertia tensor for entire system and angular momentum Vector. |
| 995 |
+ |
|
| 996 |
+ |
|
| 997 |
+ |
[ Ixx -Ixy -Ixz ] |
| 998 |
+ |
J =| -Iyx Iyy -Iyz | |
| 999 |
+ |
[ -Izx -Iyz Izz ] |
| 1000 |
|
*/ |
| 1001 |
|
|
| 1002 |
|
void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){ |
| 1048 |
|
inertiaTensor(0,1) = -xy; |
| 1049 |
|
inertiaTensor(0,2) = -xz; |
| 1050 |
|
inertiaTensor(1,0) = -xy; |
| 1051 |
< |
inertiaTensor(2,0) = xx + zz; |
| 1051 |
> |
inertiaTensor(1,1) = xx + zz; |
| 1052 |
|
inertiaTensor(1,2) = -yz; |
| 1053 |
|
inertiaTensor(2,0) = -xz; |
| 1054 |
|
inertiaTensor(2,1) = -yz; |
| 1076 |
|
SimInfo::MoleculeIterator i; |
| 1077 |
|
Molecule* mol; |
| 1078 |
|
|
| 1079 |
< |
Vector3d thisq(0.0); |
| 1080 |
< |
Vector3d thisv(0.0); |
| 1079 |
> |
Vector3d thisr(0.0); |
| 1080 |
> |
Vector3d thisp(0.0); |
| 1081 |
|
|
| 1082 |
< |
double thisMass = 0.0; |
| 1082 |
> |
double thisMass; |
| 1083 |
|
|
| 1084 |
|
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
| 1085 |
< |
thisq = mol->getCom()-com; |
| 1086 |
< |
thisv = mol->getComVel()-comVel; |
| 1087 |
< |
thisMass = mol->getMass(); |
| 1072 |
< |
angularMomentum += cross( thisq, thisv ) * thisMass; |
| 1085 |
> |
thisMass = mol->getMass(); |
| 1086 |
> |
thisr = mol->getCom()-com; |
| 1087 |
> |
thisp = (mol->getComVel()-comVel)*thisMass; |
| 1088 |
|
|
| 1089 |
+ |
angularMomentum += cross( thisr, thisp ); |
| 1090 |
+ |
|
| 1091 |
|
} |
| 1092 |
|
|
| 1093 |
|
#ifdef IS_MPI |
