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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11875 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-05-02 14:28:56 +00:00
parent c8fce1f525
commit af5d91115f
15 changed files with 125 additions and 80 deletions
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15
src/group.cpp
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@ -162,6 +162,7 @@ void Group::assign(int narg, char **arg)
int iregion = domain->find_region(arg[2]);
if (iregion == -1) error->all(FLERR,"Group region ID does not exist");
domain->regions[iregion]->init();
domain->regions[iregion]->prematch();
for (i = 0; i < nlocal; i++)
if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
@ -661,6 +662,7 @@ bigint Group::count(int igroup, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
int *mask = atom->mask;
@ -715,6 +717,7 @@ double Group::mass(int igroup, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
double *mass = atom->mass;
@ -769,6 +772,7 @@ double Group::charge(int igroup, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
double *q = atom->q;
@ -837,6 +841,7 @@ void Group::bounds(int igroup, double *minmax, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double extent[6];
extent[0] = extent[2] = extent[4] = BIG;
@ -936,6 +941,7 @@ void Group::xcm(int igroup, double masstotal, double *cm, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
int *mask = atom->mask;
@ -1035,6 +1041,7 @@ void Group::vcm(int igroup, double masstotal, double *cm, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
double **v = atom->v;
@ -1106,6 +1113,7 @@ void Group::fcm(int igroup, double *cm, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
double **f = atom->f;
@ -1168,6 +1176,7 @@ double Group::ke(int igroup, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
double **v = atom->v;
@ -1246,6 +1255,7 @@ double Group::gyration(int igroup, double masstotal, double *cm, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
int *mask = atom->mask;
@ -1327,6 +1337,7 @@ void Group::angmom(int igroup, double *cm, double *lmom, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
double **v = atom->v;
@ -1405,6 +1416,7 @@ void Group::torque(int igroup, double *cm, double *tq, int iregion)
{
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
double **f = atom->f;
@ -1492,6 +1504,7 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], int iregion)
int groupbit = bitmask[igroup];
Region *region = domain->regions[iregion];
region->prematch();
double **x = atom->x;
int *mask = atom->mask;
@ -1533,7 +1546,7 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], int iregion)
/* ----------------------------------------------------------------------
compute angular velocity omega from L = Iw, inverting I to solve for w
really not a group operation, but L and I were computed for a group
really not a group/region operation, but L,I were computed for a group/region
------------------------------------------------------------------------- */
void Group::omega(double *angmom, double inertia[3][3], double *w)