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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14058 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-09-24 20:18:19 +00:00
parent 2ed7d366a6
commit 448b9f66f0
21 changed files with 910 additions and 187 deletions
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74
src/variable.cpp
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@ -36,6 +36,7 @@
#include "atom_masks.h"
#include "python_wrapper.h"
#include "memory.h"
#include "info.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -63,6 +64,7 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
SQRT,EXP,LN,LOG,ABS,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,LOGFREQ2,
STRIDE,STRIDE2,VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,GRMASK,
IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,
VALUE,ATOMARRAY,TYPEARRAY,INTARRAY,BIGINTARRAY};
// customize by adding a special function
@ -1017,7 +1019,7 @@ void Variable::copy(int narg, char **from, char **to)
recursive evaluation of a string str
str is an equal-style or atom-style formula containing one or more items:
number = 0.0, -5.45, 2.8e-4, ...
constant = PI
constant = PI, version, yes, no, on, off
thermo keyword = ke, vol, atoms, ...
math operation = (),-x,x+y,x-y,x*y,x/y,x^y,
x==y,x!=y,x<y,x<=y,x>y,x>=y,x&&y,x||y,
@ -3500,7 +3502,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
if (strcmp(word,"sum") && strcmp(word,"min") && strcmp(word,"max") &&
strcmp(word,"ave") && strcmp(word,"trap") && strcmp(word,"slope") &&
strcmp(word,"gmask") && strcmp(word,"rmask") &&
strcmp(word,"grmask") && strcmp(word,"next"))
strcmp(word,"grmask") && strcmp(word,"next") &&
strcmp(word,"is_active") && strcmp(word,"is_defined") &&
strcmp(word,"is_available"))
return 0;
// parse contents for comma-separated args
@ -3784,6 +3788,60 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
treestack[ntreestack++] = newtree;
} else error->all(FLERR,"Invalid variable style in special function next");
} else if (strcmp(word,"is_active") == 0) {
if (narg != 2)
error->all(FLERR,"Invalid is_active() function in variable formula");
Info info(lmp);
value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->first = newtree->second = NULL;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_available") == 0) {
if (narg != 2)
error->all(FLERR,"Invalid is_available() function in variable formula");
Info info(lmp);
value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->first = newtree->second = NULL;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
} else if (strcmp(word,"is_defined") == 0) {
if (narg != 2)
error->all(FLERR,"Invalid is_defined() function in variable formula");
Info info(lmp);
value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0;
// save value in tree or on argstack
if (tree) {
Tree *newtree = new Tree();
newtree->type = VALUE;
newtree->value = value;
newtree->first = newtree->second = NULL;
newtree->nextra = 0;
treestack[ntreestack++] = newtree;
} else argstack[nargstack++] = value;
}
// delete stored args
@ -3982,6 +4040,12 @@ int Variable::is_constant(char *word)
{
if (strcmp(word,"PI") == 0) return 1;
if (strcmp(word,"version") == 0) return 1;
if (strcmp(word,"yes") == 0) return 1;
if (strcmp(word,"no") == 0) return 1;
if (strcmp(word,"on") == 0) return 1;
if (strcmp(word,"off") == 0) return 1;
if (strcmp(word,"true") == 0) return 1;
if (strcmp(word,"false") == 0) return 1;
return 0;
}
@ -3994,6 +4058,12 @@ double Variable::constant(char *word)
{
if (strcmp(word,"PI") == 0) return MY_PI;
if (strcmp(word,"version") == 0) return atof(universe->num_ver);
if (strcmp(word,"yes") == 0) return 1.0;
if (strcmp(word,"no") == 0) return 0.0;
if (strcmp(word,"on") == 0) return 1.0;
if (strcmp(word,"off") == 0) return 0.0;
if (strcmp(word,"true") == 0) return 1.0;
if (strcmp(word,"false") == 0) return 0.0;
return 0.0;
}