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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12056 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-06-02 16:04:35 +00:00
parent bf901f186e
commit 6a4a7506cf
1 changed files with 14 additions and 4 deletions
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18
src/variable.cpp
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@ -3482,7 +3482,7 @@ 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,mol,x,y,z,vx,vy,vz,fx,fy,fz
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz,q
------------------------------------------------------------------------- */
void Variable::peratom2global(int flag, char *word,
@ -3520,7 +3520,11 @@ void Variable::peratom2global(int flag, char *word,
else if (strcmp(word,"fx") == 0) mine = atom->f[index][0];
else if (strcmp(word,"fy") == 0) mine = atom->f[index][1];
else if (strcmp(word,"fz") == 0) mine = atom->f[index][2];
else if (strcmp(word,"q") == 0) {
if (!atom->q_flag)
error->one(FLERR,"Variable uses atom property that isn't allocated");
mine = atom->q[index];
}
else error->one(FLERR,"Invalid atom vector in variable formula");
} else mine = vector[index*nstride];
@ -3543,7 +3547,7 @@ 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,mol,x,y,z,vx,vy,vz,fx,fy,fz
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz,q
------------------------------------------------------------------------- */
int Variable::is_atom_vector(char *word)
@ -3561,6 +3565,7 @@ int Variable::is_atom_vector(char *word)
if (strcmp(word,"fx") == 0) return 1;
if (strcmp(word,"fy") == 0) return 1;
if (strcmp(word,"fz") == 0) return 1;
if (strcmp(word,"q") == 0) return 1;
return 0;
}
@ -3569,7 +3574,7 @@ int Variable::is_atom_vector(char *word)
push result onto tree
word = atom vector
customize by adding an atom vector:
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz
id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz,q
------------------------------------------------------------------------- */
void Variable::atom_vector(char *word, Tree **tree,
@ -3631,6 +3636,11 @@ void Variable::atom_vector(char *word, Tree **tree,
else if (strcmp(word,"fx") == 0) newtree->array = &atom->f[0][0];
else if (strcmp(word,"fy") == 0) newtree->array = &atom->f[0][1];
else if (strcmp(word,"fz") == 0) newtree->array = &atom->f[0][2];
else if (strcmp(word,"q") == 0) {
newtree->nstride = 1;
newtree->array = atom->q;
}
}
/* ----------------------------------------------------------------------