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make handling of 2theta values consistent including using the default

This commit is contained in:
Axel Kohlmeyer 2021-06-28 10:17:48 -04:00
parent 54351bb3d8
commit 4a21a0e727
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 16 additions and 13 deletions
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29
src/USER-DIFFRACTION/compute_xrd.cpp
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@ -109,19 +109,8 @@ ComputeXRD::ComputeXRD(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"2Theta") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal Compute XRD Command");
Min2Theta = atof(arg[iarg+1]) / 2;
Max2Theta = atof(arg[iarg+2]) / 2;
if (Max2Theta > MY_PI) {
Min2Theta = Min2Theta * MY_PI / 180; // converting to radians if necessary
Max2Theta = Max2Theta * MY_PI / 180;
radflag = 0;
}
if (Min2Theta <= 0)
error->all(FLERR,"Minimum 2theta value must be greater than zero");
if (Max2Theta >= MY_PI )
error->all(FLERR,"Maximum 2theta value must be less than 180 degrees");
if (Max2Theta-Min2Theta <= 0)
error->all(FLERR,"Two-theta range must be greater than zero");
Min2Theta = utils::numeric(FLERR,arg[iarg+1],false,lmp);
Max2Theta = utils::numeric(FLERR,arg[iarg+2],false,lmp);
iarg += 3;
} else if (strcmp(arg[iarg],"c") == 0) {
@ -152,6 +141,20 @@ ComputeXRD::ComputeXRD(LAMMPS *lmp, int narg, char **arg) :
} else error->all(FLERR,"Illegal Compute XRD Command");
}
// error check and process min/max 2Theta values
Min2Theta /= 2.0;
Max2Theta /= 2.0;
if (Max2Theta > MY_PI) {
Min2Theta = Min2Theta * MY_PI / 180; // converting to radians if necessary
Max2Theta = Max2Theta * MY_PI / 180;
radflag = 0;
}
if (Min2Theta <= 0)
error->all(FLERR,"Minimum 2Theta value must be greater than zero");
if (Max2Theta >= MY_PI )
error->all(FLERR,"Maximum 2Theta value must be less than 180 degrees");
if (Max2Theta-Min2Theta <= 0)
error->all(FLERR,"2Theta range must be greater than zero");
Kmax = 2 * sin(Max2Theta) / lambda;
// Calculating spacing between reciprocal lattice points