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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5302 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-11-24 14:39:50 +00:00
parent 0d9d109d49
commit 2de8e4d51d
3 changed files with 105 additions and 3 deletions
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25
src/variable.cpp
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@ -2423,8 +2423,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
customize by adding a group function with optional region arg:
count(group),mass(group),charge(group),
xcm(group,dim),vcm(group,dim),fcm(group,dim),
bound(group,xmin),gyration(group),ke(group),angmom(group),
inertia(group,dim),omega(group,dim)
bound(group,xmin),gyration(group),ke(group),angmom(group,dim),
torque(group,dim),inertia(group,dim),omega(group,dim)
------------------------------------------------------------------------- */
int Variable::group_function(char *word, char *contents, Tree **tree,
@ -2438,7 +2438,8 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
strcmp(word,"vcm") && strcmp(word,"fcm") &&
strcmp(word,"bound") && strcmp(word,"gyration") &&
strcmp(word,"ke") && strcmp(word,"angmom") &&
strcmp(word,"inertia") && strcmp(word,"omega"))
strcmp(word,"torque") && strcmp(word,"inertia") &&
strcmp(word,"omega"))
return 0;
// parse contents for arg1,arg2,arg3 separated by commas
@ -2588,6 +2589,24 @@ int Variable::group_function(char *word, char *contents, Tree **tree,
else if (strcmp(arg2,"z") == 0) value = lmom[2];
else error->all("Invalid group function in variable formula");
} else if (strcmp(word,"torque") == 0) {
atom->check_mass();
double xcm[3],tq[3];
if (narg == 2) {
double masstotal = group->mass(igroup);
group->xcm(igroup,masstotal,xcm);
group->torque(igroup,xcm,tq);
} else if (narg == 3) {
int iregion = region_function(arg3);
double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion);
group->torque(igroup,xcm,tq,iregion);
} else error->all("Invalid group function in variable formula");
if (strcmp(arg2,"x") == 0) value = tq[0];
else if (strcmp(arg2,"y") == 0) value = tq[1];
else if (strcmp(arg2,"z") == 0) value = tq[2];
else error->all("Invalid group function in variable formula");
} else if (strcmp(word,"inertia") == 0) {
atom->check_mass();
double xcm[3],inertia[3][3];