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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4200 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-05-28 16:44:38 +00:00
parent ec907ca08f
commit 9cc484b7ed
1 changed files with 44 additions and 1 deletions
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45
src/variable.cpp
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@ -1590,7 +1590,8 @@ 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)
bound(group,xmin),gyration(group),ke(group),angmom(group),
inertia(group,dim),omega(group,dim)
------------------------------------------------------------------------- */
int Variable::group_function(char *word, char *contents, Tree **tree,
@ -1750,6 +1751,48 @@ 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,"inertia") == 0) {
atom->check_mass();
double xcm[3],inertia[3][3];
if (narg == 2) {
double masstotal = group->mass(igroup);
group->xcm(igroup,masstotal,xcm);
group->inertia(igroup,xcm,inertia);
} else if (narg == 3) {
int iregion = region_function(arg3);
double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion);
group->inertia(igroup,xcm,inertia,iregion);
} else error->all("Invalid group function in variable formula");
if (strcmp(arg2,"xx") == 0) value = inertia[0][0];
else if (strcmp(arg2,"yy") == 0) value = inertia[1][1];
else if (strcmp(arg2,"xy") == 0) value = inertia[0][1];
else if (strcmp(arg2,"yz") == 0) value = inertia[1][2];
else if (strcmp(arg2,"xz") == 0) value = inertia[0][2];
else error->all("Invalid group function in variable formula");
} else if (strcmp(word,"omega") == 0) {
atom->check_mass();
double xcm[3],angmom[3],inertia[3][3],omega[3];
if (narg == 2) {
double masstotal = group->mass(igroup);
group->xcm(igroup,masstotal,xcm);
group->angmom(igroup,xcm,angmom);
group->inertia(igroup,xcm,inertia);
group->omega(angmom,inertia,omega);
} else if (narg == 3) {
int iregion = region_function(arg3);
double masstotal = group->mass(igroup,iregion);
group->xcm(igroup,masstotal,xcm,iregion);
group->angmom(igroup,xcm,angmom,iregion);
group->inertia(igroup,xcm,inertia,iregion);
group->omega(angmom,inertia,omega);
} else error->all("Invalid group function in variable formula");
if (strcmp(arg2,"x") == 0) value = omega[0];
else if (strcmp(arg2,"y") == 0) value = omega[1];
else if (strcmp(arg2,"x") == 0) value = omega[2];
else error->all("Invalid group function in variable formula");
} else return 0;
delete [] arg1;