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Add apip names in set.

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This commit is contained in:
David Immel
2025-06-05 10:59:32 +02:00
parent 67d668cb62
commit d3f00eeff4
1 changed files with 6 additions and 6 deletions
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12
src/set.cpp
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@ -45,7 +45,7 @@ using namespace MathConst;
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,LAMBDA,LENGTH,TRI,
MOLECULE,X,Y,Z,VX,VY,VZ,CHARGE,MASS,SHAPE,APIP_LAMBDA,LENGTH,TRI,
DIPOLE,DIPOLE_RANDOM,SPIN_ATOM,SPIN_RANDOM,SPIN_ELECTRON,RADIUS_ELECTRON,
QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,TEMPERATURE,
DIAMETER,RADIUS_ATOM,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
@ -692,8 +692,8 @@ void Set::command(int narg, char **arg)
set(EPSILON);
iarg += 2;
} else if (strcmp(arg[iarg],"lambda") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set lambda", error);
} else if (strcmp(arg[iarg],"apip_lambda") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set apip_lambda", error);
if (strcmp(arg[iarg+1],"fast") == 0) dvalue = 1;
else if (strcmp(arg[iarg+1],"precise") == 0) dvalue = 0;
else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
@ -701,7 +701,7 @@ void Set::command(int narg, char **arg)
if (!atom->lambda_flag)
error->all(FLERR, iarg, "Cannot set attribute {} for atom style {}", arg[iarg],
atom->get_style());
set(LAMBDA);
set(APIP_LAMBDA);
iarg += 2;
@ -1218,9 +1218,9 @@ void Set::set(int keyword)
// set switching parameter of APIP
else if (keyword == LAMBDA) {
else if (keyword == APIP_LAMBDA) {
if (dvalue < 0 || dvalue > 1)
error->one(FLERR, "lambda {} not in [0,1] in set command", dvalue);
error->one(FLERR, "apip_lambda {} not in [0,1] in set command", dvalue);
atom->lambda[i] = dvalue;
if (atom->lambda_const_flag)