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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10352 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-25 20:32:40 +00:00
parent 328cbc4db9
commit 28dcb90c7b
2 changed files with 12 additions and 6 deletions
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2
src/set.cpp
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@ -395,7 +395,7 @@ void Set::command(int narg, char **arg)
set(INAME); set(INAME);
iarg += 2; iarg += 2;
} else if (strstr(arg[iarg],"i_") == arg[iarg]) { } else if (strstr(arg[iarg],"d_") == arg[iarg]) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1); if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
else dvalue = force->numeric(FLERR,arg[iarg+1]); else dvalue = force->numeric(FLERR,arg[iarg+1]);

16
src/variable.cpp
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@ -3300,7 +3300,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
id = positive global ID of atom, converted to local index id = positive global ID of atom, converted to local index
push result onto tree or arg stack push result onto tree or arg stack
customize by adding an atom vector: customize by adding an atom vector:
mass,type,x,y,z,vx,vy,vz,fx,fy,fz id,mass,type,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Variable::peratom2global(int flag, char *word, void Variable::peratom2global(int flag, char *word,
@ -3318,7 +3318,8 @@ void Variable::peratom2global(int flag, char *word,
if (index >= 0 && index < atom->nlocal) { if (index >= 0 && index < atom->nlocal) {
if (flag == 0) { if (flag == 0) {
if (strcmp(word,"mass") == 0) { if (strcmp(word,"id") == 0) mine = atom->tag[index];
else if (strcmp(word,"mass") == 0) {
if (atom->rmass) mine = atom->rmass[index]; if (atom->rmass) mine = atom->rmass[index];
else mine = atom->mass[atom->type[index]]; else mine = atom->mass[atom->type[index]];
} }
@ -3355,11 +3356,12 @@ void Variable::peratom2global(int flag, char *word,
check if word matches an atom vector check if word matches an atom vector
return 1 if yes, else 0 return 1 if yes, else 0
customize by adding an atom vector: customize by adding an atom vector:
mass,type,x,y,z,vx,vy,vz,fx,fy,fz id,mass,type,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
int Variable::is_atom_vector(char *word) int Variable::is_atom_vector(char *word)
{ {
if (strcmp(word,"id") == 0) return 1;
if (strcmp(word,"mass") == 0) return 1; if (strcmp(word,"mass") == 0) return 1;
if (strcmp(word,"type") == 0) return 1; if (strcmp(word,"type") == 0) return 1;
if (strcmp(word,"x") == 0) return 1; if (strcmp(word,"x") == 0) return 1;
@ -3379,7 +3381,7 @@ int Variable::is_atom_vector(char *word)
push result onto tree push result onto tree
word = atom vector word = atom vector
customize by adding an atom vector: customize by adding an atom vector:
mass,type,x,y,z,vx,vy,vz,fx,fy,fz id,mass,type,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Variable::atom_vector(char *word, Tree **tree, void Variable::atom_vector(char *word, Tree **tree,
@ -3395,7 +3397,11 @@ void Variable::atom_vector(char *word, Tree **tree,
newtree->left = newtree->middle = newtree->right = NULL; newtree->left = newtree->middle = newtree->right = NULL;
treestack[ntreestack++] = newtree; treestack[ntreestack++] = newtree;
if (strcmp(word,"mass") == 0) { if (strcmp(word,"id") == 0) {
newtree->type = INTARRAY;
newtree->nstride = 1;
newtree->iarray = atom->tag;
} else if (strcmp(word,"mass") == 0) {
if (atom->rmass) { if (atom->rmass) {
newtree->nstride = 1; newtree->nstride = 1;
newtree->array = atom->rmass; newtree->array = atom->rmass;