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change chi to chi0 in improper_harmonic.cpp

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This commit is contained in:
Evangelos Voyiatzis
2025-02-10 18:37:47 +02:00
committed by GitHub
parent ec0afc3fdf
commit f6e39d14b0
1 changed files with 10 additions and 10 deletions
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20
src/MOLECULE/improper_harmonic.cpp
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@ -48,7 +48,7 @@ ImproperHarmonic::~ImproperHarmonic()
if (allocated && !copymode) {
memory->destroy(setflag);
memory->destroy(k);
memory->destroy(chi);
memory->destroy(chi0);
}
}
@ -131,7 +131,7 @@ void ImproperHarmonic::compute(int eflag, int vflag)
// force & energy
domega = acos(c) - chi[type];
domega = acos(c) - chi0[type];
a = k[type] * domega;
if (eflag) eimproper = a * domega;
@ -206,7 +206,7 @@ void ImproperHarmonic::allocate()
const int np1 = atom->nimpropertypes + 1;
memory->create(k, np1, "improper:k");
memory->create(chi, np1, "improper:chi");
memory->create(chi0, np1, "improper:chi0");
memory->create(setflag, np1, "improper:setflag");
for (int i = 1; i < np1; i++) setflag[i] = 0;
}
@ -226,12 +226,12 @@ void ImproperHarmonic::coeff(int narg, char **arg)
double k_one = utils::numeric(FLERR, arg[1], false, lmp);
double chi_one = utils::numeric(FLERR, arg[2], false, lmp);
// convert chi from degrees to radians
// convert chi0 from degrees to radians
int count = 0;
for (int i = ilo; i <= ihi; i++) {
k[i] = k_one;
chi[i] = DEG2RAD * chi_one;
chi0[i] = DEG2RAD * chi_one;
setflag[i] = 1;
count++;
}
@ -246,7 +246,7 @@ void ImproperHarmonic::coeff(int narg, char **arg)
void ImproperHarmonic::write_restart(FILE *fp)
{
fwrite(&k[1], sizeof(double), atom->nimpropertypes, fp);
fwrite(&chi[1], sizeof(double), atom->nimpropertypes, fp);
fwrite(&chi0[1], sizeof(double), atom->nimpropertypes, fp);
}
/* ----------------------------------------------------------------------
@ -259,10 +259,10 @@ void ImproperHarmonic::read_restart(FILE *fp)
if (comm->me == 0) {
utils::sfread(FLERR, &k[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error);
utils::sfread(FLERR, &chi[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error);
utils::sfread(FLERR, &chi0[1], sizeof(double), atom->nimpropertypes, fp, nullptr, error);
}
MPI_Bcast(&k[1], atom->nimpropertypes, MPI_DOUBLE, 0, world);
MPI_Bcast(&chi[1], atom->nimpropertypes, MPI_DOUBLE, 0, world);
MPI_Bcast(&chi0[1], atom->nimpropertypes, MPI_DOUBLE, 0, world);
for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
}
@ -274,7 +274,7 @@ void ImproperHarmonic::read_restart(FILE *fp)
void ImproperHarmonic::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nimpropertypes; i++)
fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * chi[i]);
fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * chi0[i]);
}
/* ----------------------------------------------------------------------
@ -285,6 +285,6 @@ void *ImproperHarmonic::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "chi") == 0) return (void *) chi;
if (strcmp(str, "chi0") == 0) return (void *) chi0;
return nullptr;
}