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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-08-27 20:01:42 +00:00
parent 1a4f998b04
commit 3179014485
11 changed files with 141 additions and 12 deletions
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29
src/set.cpp
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@ -35,7 +35,8 @@ using namespace LAMMPS_NS;
enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,
DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER};
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO};
#define BIG INT_MAX
@ -271,6 +272,27 @@ void Set::command(int narg, char **arg)
error->all("Invalid value in set command");
topology(IMPROPER);
iarg += 2;
} else if (strcmp(arg[iarg],"meso_e") == 0) {
if (iarg+2 > narg) error->all("Illegal set command");
dvalue = atof(arg[iarg+1]);
if (!atom->e_flag)
error->all("Cannot set this attribute for this atom style");
set(MESO_E);
iarg += 2;
} else if (strcmp(arg[iarg],"meso_cv") == 0) {
if (iarg+2 > narg) error->all("Illegal set command");
dvalue = atof(arg[iarg+1]);
if (!atom->cv_flag)
error->all("Cannot set this attribute for this atom style");
set(MESO_CV);
iarg += 2;
} else if (strcmp(arg[iarg],"meso_rho") == 0) {
if (iarg+2 > narg) error->all("Illegal set command");
dvalue = atof(arg[iarg+1]);
if (!atom->rho_flag)
error->all("Cannot set meso_rho for this atom style");
set(MESO_RHO);
iarg += 2;
} else error->all("Illegal set command");
// statistics
@ -377,7 +399,10 @@ void Set::set(int keyword)
else if (keyword == MASS) atom->rmass[i] = dvalue;
else if (keyword == DIAMETER) atom->radius[i] = 0.5 * dvalue;
else if (keyword == VOLUME) atom->vfrac[i] = dvalue;
else if (keyword == MESO_E) atom->e[i] = dvalue;
else if (keyword == MESO_CV) atom->cv[i] = dvalue;
else if (keyword == MESO_RHO) atom->rho[i] = dvalue;
// set shape
else if (keyword == SHAPE)