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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11206 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-09 16:33:05 +00:00
parent 2924e029f6
commit 55aa75f6bf
1 changed files with 15 additions and 3 deletions
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18
src/variable.cpp
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@ -3376,7 +3376,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
id = positive global ID of atom, converted to local index
push result onto tree or arg stack
customize by adding an atom vector:
id,mass,type,x,y,z,vx,vy,vz,fx,fy,fz
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */
void Variable::peratom2global(int flag, char *word,
@ -3400,6 +3400,11 @@ void Variable::peratom2global(int flag, char *word,
else mine = atom->mass[atom->type[index]];
}
else if (strcmp(word,"type") == 0) mine = atom->type[index];
else if (strcmp(word,"mol") == 0) {
if (!atom->molecule_flag)
error->one(FLERR,"Variable uses atom property that isn't allocated");
mine = atom->molecule[index];
}
else if (strcmp(word,"x") == 0) mine = atom->x[index][0];
else if (strcmp(word,"y") == 0) mine = atom->x[index][1];
else if (strcmp(word,"z") == 0) mine = atom->x[index][2];
@ -3432,7 +3437,7 @@ void Variable::peratom2global(int flag, char *word,
check if word matches an atom vector
return 1 if yes, else 0
customize by adding an atom vector:
id,mass,type,x,y,z,vx,vy,vz,fx,fy,fz
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */
int Variable::is_atom_vector(char *word)
@ -3440,6 +3445,7 @@ int Variable::is_atom_vector(char *word)
if (strcmp(word,"id") == 0) return 1;
if (strcmp(word,"mass") == 0) return 1;
if (strcmp(word,"type") == 0) return 1;
if (strcmp(word,"mol") == 0) return 1;
if (strcmp(word,"x") == 0) return 1;
if (strcmp(word,"y") == 0) return 1;
if (strcmp(word,"z") == 0) return 1;
@ -3457,7 +3463,7 @@ int Variable::is_atom_vector(char *word)
push result onto tree
word = atom vector
customize by adding an atom vector:
id,mass,type,x,y,z,vx,vy,vz,fx,fy,fz
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz
------------------------------------------------------------------------- */
void Variable::atom_vector(char *word, Tree **tree,
@ -3489,6 +3495,12 @@ void Variable::atom_vector(char *word, Tree **tree,
newtree->type = INTARRAY;
newtree->nstride = 1;
newtree->iarray = atom->type;
} else if (strcmp(word,"mol") == 0) {
if (!atom->molecule_flag)
error->one(FLERR,"Variable uses atom property that isn't allocated");
newtree->type = INTARRAY;
newtree->nstride = 1;
newtree->iarray = atom->molecule;
}
else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0];
else if (strcmp(word,"y") == 0) newtree->array = &atom->x[0][1];