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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10592 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-08-19 16:42:51 +00:00
parent cebda1c402
commit 62df2d920e
2 changed files with 16 additions and 37 deletions
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50
src/thermo.cpp
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@ -22,6 +22,7 @@
#include "comm.h"
#include "domain.h"
#include "lattice.h"
#include "group.h"
#include "modify.h"
#include "fix.h"
#include "compute.h"
@ -48,11 +49,11 @@ using namespace MathConst;
// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu
// atoms, 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, xlat, ylat, zlat
// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz,
// xlat, ylat, zlat
// pxx, pyy, pzz, pxy, pxz, pyz
// fmax, fnorm
// cella, cellb, cellc, cellalpha, cellbeta, cellgamma
// density
// customize a new thermo style by adding a DEFINE to this list
// also insure allocation of line string is correct in constructor
@ -714,6 +715,8 @@ void Thermo::parse_fields(char *str)
} else if (strcmp(word,"vol") == 0) {
addfield("Volume",&Thermo::compute_vol,FLOAT);
} else if (strcmp(word,"density") == 0) {
addfield("Density",&Thermo::compute_density,FLOAT);
} else if (strcmp(word,"lx") == 0) {
addfield("Lx",&Thermo::compute_lx,FLOAT);
} else if (strcmp(word,"ly") == 0) {
@ -785,9 +788,6 @@ void Thermo::parse_fields(char *str)
} else if (strcmp(word,"cellgamma") == 0) {
addfield("CellGamma",&Thermo::compute_cellgamma,FLOAT);
} else if (strcmp(word,"density") == 0) {
addfield("Density",&Thermo::compute_density,FLOAT);
// compute value = c_ID, fix value = f_ID, variable value = v_ID
// count trailing [] and store int arguments
// copy = at most 8 chars of ID to pass to addfield
@ -1227,6 +1227,7 @@ int Thermo::evaluate_keyword(char *word, double *answer)
compute_etail();
} else if (strcmp(word,"vol") == 0) compute_vol();
else if (strcmp(word,"density") == 0) compute_density();
else if (strcmp(word,"lx") == 0) compute_lx();
else if (strcmp(word,"ly") == 0) compute_ly();
else if (strcmp(word,"lz") == 0) compute_lz();
@ -1342,7 +1343,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
else if (strcmp(word,"cellalpha") == 0) compute_cellalpha();
else if (strcmp(word,"cellbeta") == 0) compute_cellbeta();
else if (strcmp(word,"cellgamma") == 0) compute_cellgamma();
else if (strcmp(word,"density") == 0) compute_density();
else return 1;
@ -1703,6 +1703,15 @@ void Thermo::compute_vol()
/* ---------------------------------------------------------------------- */
void Thermo::compute_density()
{
double mass = group->mass(0);
compute_vol();
dvalue = force->mv2d * mass/dvalue;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_lx()
{
dvalue = domain->xprd;
@ -1960,32 +1969,3 @@ void Thermo::compute_cellgamma()
dvalue = acos(cosgamma)*180.0/MY_PI;
}
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_density()
{
double *mass = atom->mass;
double *rmass = atom->rmass;
int *type = atom->type;
int nlocal = atom->nlocal;
double mv2d = force->mv2d;
double one = 0.0;
if (rmass) {
for (int i = 0; i < nlocal; i++)
one += rmass[i];
} else {
for (int i = 0; i < nlocal; i++)
one += mass[type[i]];
}
double all;
MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
compute_vol();
double density = mv2d*all/dvalue;
dvalue = density;
}

3
src/thermo.h
View File

@ -147,6 +147,7 @@ class Thermo : protected Pointers {
void compute_etail();
void compute_vol();
void compute_density();
void compute_lx();
void compute_ly();
void compute_lz();
@ -182,8 +183,6 @@ class Thermo : protected Pointers {
void compute_cellalpha();
void compute_cellbeta();
void compute_cellgamma();
void compute_density();
};
}