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@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
Download Patch File Download Diff File Expand all files Collapse all files

37
src/variable.cpp
View File

@ -24,6 +24,7 @@
#include "domain.h"
#include "modify.h"
#include "compute.h"
#include "fix.h"
#include "output.h"
#include "thermo.h"
#include "memory.h"
@ -407,6 +408,7 @@ void Variable::copy(int narg, char **from, char **to)
group function = mass(group), xcm(group,x), ...
atom vector = x[123], y[3], vx[34], ...
compute vector = c_mytemp[0], c_thermo_press[3], ...
fix vector = f_indent[0], f_setforce[3], ...
numbers start with a digit or "." or "-" (no parens or brackets)
keywords start with a lowercase letter (no parens or brackets)
functions contain ()
@ -414,7 +416,7 @@ void Variable::copy(int narg, char **from, char **to)
vectors contain []
single arg must be integer
for atom vectors, arg is global ID of atom
for compute vectors, 0 is the scalar value, 1-N are vector values
for compute/fix vectors, 0 is the scalar value, 1-N are vector values
see lists of valid functions & vectors below
return answer = value of string
------------------------------------------------------------------------- */
@ -662,6 +664,8 @@ double Variable::evaluate(char *str, Tree *tree)
// index = everything between [] evaluated as integer
// if vector name starts with "c_", trailing chars are compute ID
// check if compute ID exists, invoke it with index as arg
// if vector name starts with "cf_", trailing chars are fix ID
// check if fix ID exists, call its scalar or vector fn with index as arg
// else is atom vector
// find which proc owns atom via atom->map()
// grab atom-based value with index as global atom ID
@ -696,7 +700,7 @@ double Variable::evaluate(char *str, Tree *tree)
delete [] id;
modify->compute[icompute]->init();
// call compute() if index = 0, else compute_vector()
// call compute_scalar() if index = 0, else compute_vector()
// make pre-call to Compute object's pre-compute(s) if defined
int index = atoi(arg);
@ -713,7 +717,7 @@ double Variable::evaluate(char *str, Tree *tree)
answer = modify->compute[icompute]->compute_scalar();
} else if (index > 0) {
if (modify->compute[icompute]->vector_flag == 0)
error->all("Variable compute ID does not compute scalar info");
error->all("Variable compute ID does not compute vector info");
if (index > modify->compute[icompute]->size_vector)
error->all("Variable compute ID vector is not large enough");
if (modify->compute[icompute]->npre)
@ -727,6 +731,33 @@ double Variable::evaluate(char *str, Tree *tree)
answer = modify->compute[icompute]->vector[index-1];
} else error->all("Invalid compute ID index in variable");
} else if (strncmp(vector,"f_",2) == 0) {
n = strlen(vector) - 2 + 1;
char *id = new char[n];
strcpy(id,&vector[2]);
int ifix;
for (ifix = 0; ifix < modify->nfix; ifix++)
if (strcmp(id,modify->fix[ifix]->id) == 0) break;
if (ifix == modify->nfix)
error->all("Invalid fix ID in variable");
delete [] id;
// call compute_scalar() if index = 0, else compute_vector()
int index = atoi(arg);
if (index == 0) {
if (modify->fix[ifix]->scalar_flag == 0)
error->all("Variable fix ID does not compute scalar info");
answer = modify->fix[ifix]->compute_scalar();
} else if (index > 0) {
if (modify->fix[ifix]->vector_flag == 0)
error->all("Variable fix ID does not compute vector info");
if (index > modify->fix[ifix]->size_vector)
error->all("Variable fix ID vector is not large enough");
answer = modify->fix[ifix]->compute_vector(index-1);
} else error->all("Invalid fix ID index in variable");
} else if (tree) {
if (strlen(arg)) error->all("Invalid atom vector in variable");