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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@136 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2006-11-10 21:29:18 +00:00
parent 89edd8589c
commit 658d2c7669
4 changed files with 207 additions and 82 deletions
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20
src/thermo.cpp
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@ -39,7 +39,7 @@
// customize by adding a keyword to this list:
// step, atoms, cpu, temp, press, pe, ke, eng,
// step, atoms, cpu, temp, press, pe, ke, etotal,
// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail, erot
// vol, lx, ly, lz, pxx, pyy, pzz, pxy, pxz, pyz
// gke, grot (granular trans-ke and rotational-ke)
@ -48,10 +48,10 @@
// customize by adding a DEFINE to this list
#define ONE "step temp epair emol eng press"
#define MULTI "eng ke temp pe ebond eangle edihed eimp evdwl ecoul elong press"
#define ONE "step temp epair emol etotal press"
#define MULTI "etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press"
#define GRANULAR "step atoms gke grot"
#define DIPOLE "step temp epair erot eng press"
#define DIPOLE "step temp epair erot etotal press"
enum {IGNORE,WARN,ERROR}; // same as write_restart.cpp
enum {ONELINE,MULTILINE};
@ -596,8 +596,8 @@ void Thermo::parse_fields(char *str)
} else if (strcmp(word,"ke") == 0) {
addfield("KinEng",&Thermo::compute_ke,FLOAT);
tempflag = 1;
} else if (strcmp(word,"eng") == 0) {
addfield("TotEng",&Thermo::compute_eng,FLOAT);
} else if (strcmp(word,"etotal") == 0) {
addfield("TotEng",&Thermo::compute_etotal,FLOAT);
tempflag = 1;
} else if (strcmp(word,"evdwl") == 0) {
addfield("E_vdwl",&Thermo::compute_evdwl,FLOAT);
@ -737,10 +737,10 @@ int Thermo::compute_value(char *word, double *answer)
} else if (strcmp(word,"ke") == 0) {
tempvalue = temperature->compute();
compute_ke();
} else if (strcmp(word,"eng") == 0) {
} else if (strcmp(word,"etotal") == 0) {
tempvalue = temperature->compute();
fix_compute_pe();
compute_eng();
compute_etotal();
} else if (strcmp(word,"evdwl") == 0) compute_evdwl();
else if (strcmp(word,"ecoul") == 0) compute_ecoul();
else if (strcmp(word,"epair") == 0) compute_epair();
@ -862,7 +862,7 @@ void Thermo::compute_ke()
/* ---------------------------------------------------------------------- */
void Thermo::compute_eng()
void Thermo::compute_etotal()
{
compute_pe();
double ke = 0.5 * temperature->dof * force->boltz * tempvalue;
@ -1195,7 +1195,7 @@ void Thermo::compute_pave()
void Thermo::compute_eave()
{
compute_eng();
compute_etotal();
if (firststep == 0) {
if (npartial_e == 0) {