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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12094 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-06-06 21:37:22 +00:00
parent 7c995e30f2
commit 560ca5bb7d
2 changed files with 34 additions and 2 deletions
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33
src/thermo.cpp
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@ -29,6 +29,7 @@
#include "compute.h"
#include "input.h"
#include "variable.h"
#include "neighbor.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
@ -54,7 +55,7 @@ using namespace MathConst;
// xlat, ylat, zlat
// bonds, angles, dihedrals, impropers,
// pxx, pyy, pzz, pxy, pxz, pyz
// fmax, fnorm
// fmax, fnorm, nbuild, ndanger,
// cella, cellb, cellc, cellalpha, cellbeta, cellgamma
// customize a new thermo style by adding a DEFINE to this list
@ -798,6 +799,11 @@ void Thermo::parse_fields(char *str)
} else if (strcmp(word,"fnorm") == 0) {
addfield("Fnorm",&Thermo::compute_fnorm,FLOAT);
} else if (strcmp(word,"nbuild") == 0) {
addfield("Nbuild",&Thermo::compute_nbuild,BIGINT);
} else if (strcmp(word,"ndanger") == 0) {
addfield("Ndanger",&Thermo::compute_ndanger,BIGINT);
} else if (strcmp(word,"cella") == 0) {
addfield("Cella",&Thermo::compute_cella,FLOAT);
} else if (strcmp(word,"cellb") == 0) {
@ -1368,10 +1374,19 @@ int Thermo::evaluate_keyword(char *word, double *answer)
pressure->invoked_flag |= INVOKED_VECTOR;
}
compute_pyz();
}
} else if (strcmp(word,"fmax") == 0) compute_fmax();
else if (strcmp(word,"fmax") == 0) compute_fmax();
else if (strcmp(word,"fnorm") == 0) compute_fnorm();
else if (strcmp(word,"nbuild") == 0) {
compute_nbuild();
dvalue = bivalue;
} else if (strcmp(word,"ndanger") == 0) {
compute_ndanger();
dvalue = bivalue;
}
else if (strcmp(word,"cella") == 0) compute_cella();
else if (strcmp(word,"cellb") == 0) compute_cellb();
else if (strcmp(word,"cellc") == 0) compute_cellc();
@ -1972,6 +1987,20 @@ void Thermo::compute_fnorm()
/* ---------------------------------------------------------------------- */
void Thermo::compute_nbuild()
{
bivalue = neighbor->ncalls;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_ndanger()
{
bivalue = neighbor->ndanger;
}
/* ---------------------------------------------------------------------- */
void Thermo::compute_cella()
{
dvalue = domain->xprd;

3
src/thermo.h
View File

@ -184,6 +184,9 @@ class Thermo : protected Pointers {
void compute_fmax();
void compute_fnorm();
void compute_nbuild();
void compute_ndanger();
void compute_cella();
void compute_cellb();
void compute_cellc();