ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3791 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2010-02-08 21:41:24 +00:00
parent 1b5977fdee
commit ed9d475897
2 changed files with 55 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

54
src/thermo.cpp
View File

@ -16,9 +16,10 @@
#include "string.h"
#include "thermo.h"
#include "atom.h"
#include "update.h"
#include "comm.h"
#include "domain.h"
#include "update.h"
#include "lattice.h"
#include "modify.h"
#include "fix.h"
#include "compute.h"
@ -42,7 +43,7 @@ using namespace LAMMPS_NS;
// 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
// vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz, xlat, ylat, zlat
// pxx, pyy, pzz, pxy, pxz, pyz
// customize a new thermo style by adding a DEFINE to this list
@ -671,6 +672,19 @@ void Thermo::parse_fields(char *str)
} else if (strcmp(word,"yz") == 0) {
addfield("Yz",&Thermo::compute_yz,FLOAT);
} else if (strcmp(word,"xlat") == 0) {
if (domain->lattice == NULL)
error->all("Thermo keyword requires lattice be defined");
addfield("Xlat",&Thermo::compute_xlat,FLOAT);
} else if (strcmp(word,"ylat") == 0) {
if (domain->lattice == NULL)
error->all("Thermo keyword requires lattice be defined");
addfield("Ylat",&Thermo::compute_ylat,FLOAT);
} else if (strcmp(word,"zlat") == 0) {
if (domain->lattice == NULL)
error->all("Thermo keyword requires lattice be defined");
addfield("Zlat",&Thermo::compute_zlat,FLOAT);
} else if (strcmp(word,"pxx") == 0) {
addfield("Pxx",&Thermo::compute_pxx,FLOAT);
index_press_vector = add_compute(id_press,VECTOR);
@ -1091,7 +1105,20 @@ int Thermo::evaluate_keyword(char *word, double *answer)
else if (strcmp(word,"xz") == 0) compute_xz();
else if (strcmp(word,"yz") == 0) compute_yz();
else if (strcmp(word,"pxx") == 0) {
else if (strcmp(word,"xlat") == 0) {
if (domain->lattice == NULL)
error->all("Thermo keyword in variable requires lattice be defined");
compute_xlat();
} else if (strcmp(word,"ylat") == 0) {
if (domain->lattice == NULL)
error->all("Thermo keyword in variable requires lattice be defined");
compute_ylat();
} else if (strcmp(word,"zlat") == 0) {
if (domain->lattice == NULL)
error->all("Thermo keyword in variable requires lattice be defined");
compute_zlat();
} else if (strcmp(word,"pxx") == 0) {
if (!pressure)
error->all("Thermo keyword in variable requires "
"thermo to use/init press");
@ -1553,6 +1580,27 @@ void Thermo::compute_yz()
/* ---------------------------------------------------------------------- */
void Thermo::compute_xlat()
{
dvalue = domain->lattice->xlattice;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_ylat()
{
dvalue = domain->lattice->ylattice;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_zlat()
{
dvalue = domain->lattice->zlattice;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_pxx()
{
dvalue = pressure->vector[0];