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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
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11
src/thermo.cpp
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@ -793,12 +793,20 @@ void Thermo::parse_fields(char *str)
for (int ic = 0; ic < modify->compute[n]->npre; ic++)
int tmp = add_compute(modify->compute[n]->id_pre[ic],
arg_object[nfield]);
field2object[nfield] = add_compute(id,arg_object[nfield]);
addfield(copy,&Thermo::compute_compute,FLOAT);
} else if (word[0] == 'f') {
n = modify->find_fix(id);
if (n < 0) error->all("Could not find thermo custom fix ID");
if (arg_object[nfield] == 0 && modify->fix[n]->scalar_flag == 0)
error->all("Thermo fix ID does not compute scalar info");
if (arg_object[nfield] > 0 && modify->fix[n]->vector_flag == 0)
error->all("Thermo fix ID does not compute vector info");
if (arg_object[nfield] > 0 &&
arg_object[nfield] > modify->fix[n]->size_vector)
error->all("Thermo fix ID vector is not large enough");
field2object[nfield] = add_fix(id);
addfield(copy,&Thermo::compute_fix,FLOAT);
@ -1027,7 +1035,8 @@ void Thermo::compute_compute()
void Thermo::compute_fix()
{
int index = field2object[ifield];
dvalue = fixes[index]->thermo(arg_object[ifield]);
if (arg_object[ifield] == 0) dvalue = fixes[index]->compute_scalar();
else dvalue = fixes[index]->compute_vector(arg_object[ifield]-1);
if (normflag) dvalue /= natoms;
}