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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3489 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-12-03 20:54:54 +00:00
parent 288e35f2d2
commit db40cbe7b7
2 changed files with 14 additions and 1 deletions
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14
src/thermo.cpp
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@ -40,7 +40,7 @@ using namespace LAMMPS_NS;
// customize a new keyword by adding to this list:
// step, atoms, cpu, temp, press, pe, ke, etotal, enthalpy
// step, atoms, cpu, dt, temp, press, pe, ke, etotal, enthalpy
// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail
// vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz
// pxx, pyy, pzz, pxy, pxz, pyz
@ -575,6 +575,8 @@ void Thermo::parse_fields(char *str)
addfield("Atoms",&Thermo::compute_atoms,INT);
} else if (strcmp(word,"cpu") == 0) {
addfield("CPU",&Thermo::compute_cpu,FLOAT);
} else if (strcmp(word,"dt") == 0) {
addfield("Dt",&Thermo::compute_dt,FLOAT);
} else if (strcmp(word,"temp") == 0) {
addfield("Temp",&Thermo::compute_temp,FLOAT);
@ -835,6 +837,9 @@ int Thermo::evaluate_keyword(char *word, double *answer)
if (update->whichflag == 0) firststep = 0;
compute_cpu();
} else if (strcmp(word,"dt") == 0) {
compute_dt();
} else if (strcmp(word,"temp") == 0) {
if (!temperature)
error->all("Thermo keyword in variable requires "
@ -1214,6 +1219,13 @@ void Thermo::compute_cpu()
/* ---------------------------------------------------------------------- */
void Thermo::compute_dt()
{
dvalue = update->dt;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_temp()
{
dvalue = temperature->scalar;

1
src/thermo.h
View File

@ -109,6 +109,7 @@ class Thermo : protected Pointers {
void compute_step();
void compute_atoms();
void compute_cpu();
void compute_dt();
void compute_temp();
void compute_press();