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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1463 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-02-06 00:03:11 +00:00
parent e8cd9ead28
commit c6aa79e008
2 changed files with 37 additions and 1 deletions
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34
src/thermo.cpp
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@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
// step, atoms, cpu, 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
// vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz
// pxx, pyy, pzz, pxy, pxz, pyz
// drot, grot (rotational KE for dipole and granular particles)
@ -699,6 +699,13 @@ void Thermo::parse_fields(char *str)
} else if (strcmp(word,"zhi") == 0) {
addfield("Zhi",&Thermo::compute_zhi,FLOAT);
} else if (strcmp(word,"xy") == 0) {
addfield("Xy",&Thermo::compute_xy,FLOAT);
} else if (strcmp(word,"xz") == 0) {
addfield("Xz",&Thermo::compute_xz,FLOAT);
} else if (strcmp(word,"yz") == 0) {
addfield("Yz",&Thermo::compute_yz,FLOAT);
} else if (strcmp(word,"pxx") == 0) {
addfield("Pxx",&Thermo::compute_pxx,FLOAT);
index_press = add_compute(id_press,1);
@ -972,6 +979,10 @@ int Thermo::evaluate_keyword(char *word, double *answer)
else if (strcmp(word,"zlo") == 0) compute_zlo();
else if (strcmp(word,"zhi") == 0) compute_zhi();
else if (strcmp(word,"xy") == 0) compute_xy();
else if (strcmp(word,"xz") == 0) compute_xz();
else if (strcmp(word,"yz") == 0) compute_yz();
else if (strcmp(word,"pxx") == 0) compute_pxx();
else if (strcmp(word,"pyy") == 0) compute_pyy();
else if (strcmp(word,"pzz") == 0) compute_pzz();
@ -1342,6 +1353,27 @@ void Thermo::compute_zhi()
/* ---------------------------------------------------------------------- */
void Thermo::compute_xy()
{
dvalue = domain->xy;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_xz()
{
dvalue = domain->xz;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_yz()
{
dvalue = domain->yz;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_pxx()
{
if (thermoflag == 0 && !(pressure->invoked & INVOKED_VECTOR))

4
src/thermo.h
View File

@ -143,6 +143,10 @@ class Thermo : protected Pointers {
void compute_zlo();
void compute_zhi();
void compute_xy();
void compute_xz();
void compute_yz();
void compute_pxx();
void compute_pyy();
void compute_pzz();