ICODE-ADC/lammps
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adding documentation and integration fix

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This commit is contained in:
jtclemm
2022-06-12 10:09:26 -06:00
parent e01ef14025
commit c6d59fc526
8 changed files with 445 additions and 3 deletions
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19
src/set.cpp
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@ -47,7 +47,7 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET,
MOLECULE,X,Y,Z,VX,VY,VZ,CHARGE,MASS,SHAPE,LENGTH,TRI,
DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM,
THETA,THETA_RANDOM,ANGMOM,OMEGA,
THETA,THETA_RANDOM,ANGMOM,OMEGA,TEMPERATURE,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY};
@ -389,6 +389,15 @@ void Set::command(int narg, char **arg)
set(DENSITY);
iarg += 2;
} else if (strcmp(arg[iarg],"temperature") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (!atom->temperature_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
set(TEMPERATURE);
iarg += 2;
} else if (strcmp(arg[iarg],"volume") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
@ -768,6 +777,7 @@ void Set::set(int keyword)
case SHAPE:
case DIAMETER:
case DENSITY:
case TEMPERATURE:
case QUAT:
case IMAGE:
if (modify->check_rigid_list_overlap(select))
@ -1008,6 +1018,13 @@ void Set::set(int keyword)
atom->omega[i][2] = zvalue;
}
// set temperature of particle
else if (keyword == ANGMOM) {
if (dvalue < 0.0) error->one(FLERR,"Invalid temperature in set command");
atom->temperature[i] = dvalue;
}
// reset any or all of 3 image flags
else if (keyword == IMAGE) {