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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1000 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-10 22:22:16 +00:00
parent d914548318
commit 0f3f037edc
53 changed files with 233 additions and 69 deletions
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7
src/thermo.cpp
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@ -1015,8 +1015,7 @@ int Thermo::evaluate_keyword(char *word, double *answer)
extraction of Compute, Fix, Variable results
ignore thermoflag, since these 3 routines only called by Thermo::compute(),
not by variable evaluation
compute value is normalized by atoms if returning extensive quantities
fix value is normalized (so should return extensive quantity)
compute/fix are normalized by atoms if returning extensive value(s)
variable value is not normalized (so formula should normalize if desired)
------------------------------------------------------------------------- */
@ -1027,7 +1026,7 @@ void Thermo::compute_compute()
int index = field2object[ifield];
if (arg_object[ifield] == 0) dvalue = computes[index]->scalar;
else dvalue = computes[index]->vector[arg_object[ifield]-1];
if (computes[index]->extensive && normflag) dvalue /= natoms;
if (normflag && computes[index]->extensive) dvalue /= natoms;
}
/* ---------------------------------------------------------------------- */
@ -1037,7 +1036,7 @@ void Thermo::compute_fix()
int index = field2object[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;
if (normflag && fixes[index]->extensive) dvalue /= natoms;
}
/* ---------------------------------------------------------------------- */