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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10351 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-25 20:24:46 +00:00
parent 48510d047b
commit 328cbc4db9
5 changed files with 92 additions and 4 deletions
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34
src/set.cpp
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@ -43,7 +43,7 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,ANGMOM,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO};
MESO_E,MESO_CV,MESO_RHO,INAME,DNAME};
#define BIG INT_MAX
@ -384,6 +384,28 @@ void Set::command(int narg, char **arg)
set(MESO_RHO);
iarg += 2;
} else if (strstr(arg[iarg],"i_") == arg[iarg]) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
else ivalue = force->numeric(FLERR,arg[iarg+1]);
int flag;
index_custom = atom->find_custom(&arg[iarg][2],flag);
if (index_custom < 0 || flag != 0)
error->all(FLERR,"Set command integer vector does not exist");
set(INAME);
iarg += 2;
} else if (strstr(arg[iarg],"i_") == arg[iarg]) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
else dvalue = force->numeric(FLERR,arg[iarg+1]);
int flag;
index_custom = atom->find_custom(&arg[iarg][2],flag);
if (index_custom < 0 || flag != 1)
error->all(FLERR,"Set command floating point vector does not exist");
set(DNAME);
iarg += 2;
} else error->all(FLERR,"Illegal set command");
// statistics
@ -652,6 +674,16 @@ void Set::set(int keyword)
atom->angmom[i][2] = zvalue;
}
// set value for custom integer or double vector
else if (keyword == INAME) {
atom->ivector[index_custom][i] = ivalue;
}
else if (keyword == DNAME) {
atom->dvector[index_custom][i] = dvalue;
}
count++;
}