945 |
|
|
946 |
|
return o; |
947 |
|
} |
948 |
+ |
|
949 |
+ |
|
950 |
+ |
/* |
951 |
+ |
Returns center of mass and center of mass velocity in one function call. |
952 |
+ |
*/ |
953 |
+ |
|
954 |
+ |
void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){ |
955 |
+ |
SimInfo::MoleculeIterator i; |
956 |
+ |
Molecule* mol; |
957 |
+ |
|
958 |
+ |
|
959 |
+ |
double totalMass = 0.0; |
960 |
+ |
|
961 |
+ |
|
962 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
963 |
+ |
double mass = mol->getMass(); |
964 |
+ |
totalMass += mass; |
965 |
+ |
com += mass * mol->getCom(); |
966 |
+ |
comVel += mass * mol->getComVel(); |
967 |
+ |
} |
968 |
+ |
|
969 |
+ |
#ifdef IS_MPI |
970 |
+ |
double tmpMass = totalMass; |
971 |
+ |
Vector3d tmpCom(com); |
972 |
+ |
Vector3d tmpComVel(comVel); |
973 |
+ |
MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
974 |
+ |
MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
975 |
+ |
MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
976 |
+ |
#endif |
977 |
+ |
|
978 |
+ |
com /= totalMass; |
979 |
+ |
comVel /= totalMass; |
980 |
+ |
} |
981 |
+ |
|
982 |
+ |
/* |
983 |
+ |
Return intertia tensor for entire system and angular momentum Vector. |
984 |
+ |
|
985 |
+ |
|
986 |
+ |
[ Ixx -Ixy -Ixz ] |
987 |
+ |
J =| -Iyx Iyy -Iyz | |
988 |
+ |
[ -Izx -Iyz Izz ] |
989 |
+ |
*/ |
990 |
+ |
|
991 |
+ |
void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){ |
992 |
+ |
|
993 |
+ |
|
994 |
+ |
double xx = 0.0; |
995 |
+ |
double yy = 0.0; |
996 |
+ |
double zz = 0.0; |
997 |
+ |
double xy = 0.0; |
998 |
+ |
double xz = 0.0; |
999 |
+ |
double yz = 0.0; |
1000 |
+ |
Vector3d com(0.0); |
1001 |
+ |
Vector3d comVel(0.0); |
1002 |
+ |
|
1003 |
+ |
getComAll(com, comVel); |
1004 |
+ |
|
1005 |
+ |
SimInfo::MoleculeIterator i; |
1006 |
+ |
Molecule* mol; |
1007 |
+ |
|
1008 |
+ |
Vector3d thisq(0.0); |
1009 |
+ |
Vector3d thisv(0.0); |
1010 |
+ |
|
1011 |
+ |
double thisMass = 0.0; |
1012 |
+ |
|
1013 |
+ |
|
1014 |
+ |
|
1015 |
+ |
|
1016 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1017 |
+ |
|
1018 |
+ |
thisq = mol->getCom()-com; |
1019 |
+ |
thisv = mol->getComVel()-comVel; |
1020 |
+ |
thisMass = mol->getMass(); |
1021 |
+ |
// Compute moment of intertia coefficients. |
1022 |
+ |
xx += thisq[0]*thisq[0]*thisMass; |
1023 |
+ |
yy += thisq[1]*thisq[1]*thisMass; |
1024 |
+ |
zz += thisq[2]*thisq[2]*thisMass; |
1025 |
+ |
|
1026 |
+ |
// compute products of intertia |
1027 |
+ |
xy += thisq[0]*thisq[1]*thisMass; |
1028 |
+ |
xz += thisq[0]*thisq[2]*thisMass; |
1029 |
+ |
yz += thisq[1]*thisq[2]*thisMass; |
1030 |
+ |
|
1031 |
+ |
angularMomentum += cross( thisq, thisv ) * thisMass; |
1032 |
+ |
|
1033 |
+ |
} |
1034 |
+ |
|
1035 |
+ |
|
1036 |
+ |
inertiaTensor(0,0) = yy + zz; |
1037 |
+ |
inertiaTensor(0,1) = -xy; |
1038 |
+ |
inertiaTensor(0,2) = -xz; |
1039 |
+ |
inertiaTensor(1,0) = -xy; |
1040 |
+ |
inertiaTensor(1,1) = xx + zz; |
1041 |
+ |
inertiaTensor(1,2) = -yz; |
1042 |
+ |
inertiaTensor(2,0) = -xz; |
1043 |
+ |
inertiaTensor(2,1) = -yz; |
1044 |
+ |
inertiaTensor(2,2) = xx + yy; |
1045 |
+ |
|
1046 |
+ |
#ifdef IS_MPI |
1047 |
+ |
Mat3x3d tmpI(inertiaTensor); |
1048 |
+ |
Vector3d tmpAngMom; |
1049 |
+ |
MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1050 |
+ |
MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1051 |
+ |
#endif |
1052 |
+ |
|
1053 |
+ |
return; |
1054 |
+ |
} |
1055 |
|
|
1056 |
+ |
//Returns the angular momentum of the system |
1057 |
+ |
Vector3d SimInfo::getAngularMomentum(){ |
1058 |
+ |
|
1059 |
+ |
Vector3d com(0.0); |
1060 |
+ |
Vector3d comVel(0.0); |
1061 |
+ |
Vector3d angularMomentum(0.0); |
1062 |
+ |
|
1063 |
+ |
getComAll(com,comVel); |
1064 |
+ |
|
1065 |
+ |
SimInfo::MoleculeIterator i; |
1066 |
+ |
Molecule* mol; |
1067 |
+ |
|
1068 |
+ |
Vector3d thisr(0.0); |
1069 |
+ |
Vector3d thisp(0.0); |
1070 |
+ |
|
1071 |
+ |
double thisMass; |
1072 |
+ |
|
1073 |
+ |
for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) { |
1074 |
+ |
thisMass = mol->getMass(); |
1075 |
+ |
thisr = mol->getCom()-com; |
1076 |
+ |
thisp = (mol->getComVel()-comVel)*thisMass; |
1077 |
+ |
|
1078 |
+ |
angularMomentum += cross( thisr, thisp ); |
1079 |
+ |
|
1080 |
+ |
} |
1081 |
+ |
|
1082 |
+ |
#ifdef IS_MPI |
1083 |
+ |
Vector3d tmpAngMom; |
1084 |
+ |
MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1085 |
+ |
#endif |
1086 |
+ |
|
1087 |
+ |
return angularMomentum; |
1088 |
+ |
} |
1089 |
+ |
|
1090 |
+ |
|
1091 |
|
}//end namespace oopse |
1092 |
|
|