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" ); |
512 |
|
int useDipole = 0; |
513 |
|
int useGayBerne = 0; |
514 |
|
int useSticky = 0; |
515 |
+ |
int useStickyPower = 0; |
516 |
|
int useShape = 0; |
517 |
|
int useFLARB = 0; //it is not in AtomType yet |
518 |
|
int useDirectionalAtom = 0; |
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) { |
533 |
|
useDipole |= (*i)->isDipole(); |
534 |
|
useGayBerne |= (*i)->isGayBerne(); |
535 |
|
useSticky |= (*i)->isSticky(); |
536 |
+ |
useStickyPower |= (*i)->isStickyPower(); |
537 |
|
useShape |= (*i)->isShape(); |
538 |
|
} |
539 |
|
|
540 |
< |
if (useSticky || useDipole || useGayBerne || useShape) { |
540 |
> |
if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) { |
541 |
|
useDirectionalAtom = 1; |
542 |
|
} |
543 |
|
|
569 |
|
temp = useSticky; |
570 |
|
MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
571 |
|
|
572 |
+ |
temp = useStickyPower; |
573 |
+ |
MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
574 |
+ |
|
575 |
|
temp = useGayBerne; |
576 |
|
MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
577 |
|
|
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 |
|
|
602 |
|
fInfo_.SIM_uses_Charges = useCharge; |
603 |
|
fInfo_.SIM_uses_Dipoles = useDipole; |
604 |
|
fInfo_.SIM_uses_Sticky = useSticky; |
605 |
+ |
fInfo_.SIM_uses_StickyPower = useStickyPower; |
606 |
|
fInfo_.SIM_uses_GayBerne = useGayBerne; |
607 |
|
fInfo_.SIM_uses_EAM = useEAM; |
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 |
|
|
956 |
|
|
957 |
|
return o; |
958 |
|
} |
959 |
+ |
|
960 |
+ |
|
961 |
+ |
/* |
962 |
+ |
Returns center of mass and center of mass velocity in one function call. |
963 |
+ |
*/ |
964 |
+ |
|
965 |
+ |
void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){ |
966 |
+ |
SimInfo::MoleculeIterator i; |
967 |
+ |
Molecule* mol; |
968 |
+ |
|
969 |
+ |
|
970 |
+ |
double totalMass = 0.0; |
971 |
+ |
|
972 |
|
|
973 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
974 |
+ |
double mass = mol->getMass(); |
975 |
+ |
totalMass += mass; |
976 |
+ |
com += mass * mol->getCom(); |
977 |
+ |
comVel += mass * mol->getComVel(); |
978 |
+ |
} |
979 |
+ |
|
980 |
+ |
#ifdef IS_MPI |
981 |
+ |
double tmpMass = totalMass; |
982 |
+ |
Vector3d tmpCom(com); |
983 |
+ |
Vector3d tmpComVel(comVel); |
984 |
+ |
MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
985 |
+ |
MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
986 |
+ |
MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
987 |
+ |
#endif |
988 |
+ |
|
989 |
+ |
com /= totalMass; |
990 |
+ |
comVel /= totalMass; |
991 |
+ |
} |
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){ |
1003 |
+ |
|
1004 |
+ |
|
1005 |
+ |
double xx = 0.0; |
1006 |
+ |
double yy = 0.0; |
1007 |
+ |
double zz = 0.0; |
1008 |
+ |
double xy = 0.0; |
1009 |
+ |
double xz = 0.0; |
1010 |
+ |
double yz = 0.0; |
1011 |
+ |
Vector3d com(0.0); |
1012 |
+ |
Vector3d comVel(0.0); |
1013 |
+ |
|
1014 |
+ |
getComAll(com, comVel); |
1015 |
+ |
|
1016 |
+ |
SimInfo::MoleculeIterator i; |
1017 |
+ |
Molecule* mol; |
1018 |
+ |
|
1019 |
+ |
Vector3d thisq(0.0); |
1020 |
+ |
Vector3d thisv(0.0); |
1021 |
+ |
|
1022 |
+ |
double thisMass = 0.0; |
1023 |
+ |
|
1024 |
+ |
|
1025 |
+ |
|
1026 |
+ |
|
1027 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1028 |
+ |
|
1029 |
+ |
thisq = mol->getCom()-com; |
1030 |
+ |
thisv = mol->getComVel()-comVel; |
1031 |
+ |
thisMass = mol->getMass(); |
1032 |
+ |
// Compute moment of intertia coefficients. |
1033 |
+ |
xx += thisq[0]*thisq[0]*thisMass; |
1034 |
+ |
yy += thisq[1]*thisq[1]*thisMass; |
1035 |
+ |
zz += thisq[2]*thisq[2]*thisMass; |
1036 |
+ |
|
1037 |
+ |
// compute products of intertia |
1038 |
+ |
xy += thisq[0]*thisq[1]*thisMass; |
1039 |
+ |
xz += thisq[0]*thisq[2]*thisMass; |
1040 |
+ |
yz += thisq[1]*thisq[2]*thisMass; |
1041 |
+ |
|
1042 |
+ |
angularMomentum += cross( thisq, thisv ) * thisMass; |
1043 |
+ |
|
1044 |
+ |
} |
1045 |
+ |
|
1046 |
+ |
|
1047 |
+ |
inertiaTensor(0,0) = yy + zz; |
1048 |
+ |
inertiaTensor(0,1) = -xy; |
1049 |
+ |
inertiaTensor(0,2) = -xz; |
1050 |
+ |
inertiaTensor(1,0) = -xy; |
1051 |
+ |
inertiaTensor(1,1) = xx + zz; |
1052 |
+ |
inertiaTensor(1,2) = -yz; |
1053 |
+ |
inertiaTensor(2,0) = -xz; |
1054 |
+ |
inertiaTensor(2,1) = -yz; |
1055 |
+ |
inertiaTensor(2,2) = xx + yy; |
1056 |
+ |
|
1057 |
+ |
#ifdef IS_MPI |
1058 |
+ |
Mat3x3d tmpI(inertiaTensor); |
1059 |
+ |
Vector3d tmpAngMom; |
1060 |
+ |
MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1061 |
+ |
MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1062 |
+ |
#endif |
1063 |
+ |
|
1064 |
+ |
return; |
1065 |
+ |
} |
1066 |
+ |
|
1067 |
+ |
//Returns the angular momentum of the system |
1068 |
+ |
Vector3d SimInfo::getAngularMomentum(){ |
1069 |
+ |
|
1070 |
+ |
Vector3d com(0.0); |
1071 |
+ |
Vector3d comVel(0.0); |
1072 |
+ |
Vector3d angularMomentum(0.0); |
1073 |
+ |
|
1074 |
+ |
getComAll(com,comVel); |
1075 |
+ |
|
1076 |
+ |
SimInfo::MoleculeIterator i; |
1077 |
+ |
Molecule* mol; |
1078 |
+ |
|
1079 |
+ |
Vector3d thisr(0.0); |
1080 |
+ |
Vector3d thisp(0.0); |
1081 |
+ |
|
1082 |
+ |
double thisMass; |
1083 |
+ |
|
1084 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
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 |
1094 |
+ |
Vector3d tmpAngMom; |
1095 |
+ |
MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1096 |
+ |
#endif |
1097 |
+ |
|
1098 |
+ |
return angularMomentum; |
1099 |
+ |
} |
1100 |
+ |
|
1101 |
+ |
|
1102 |
|
}//end namespace oopse |
1103 |
|
|