implement extract in improper harmonic

This commit is contained in:
Evangelos Voyiatzis
2025-02-06 15:41:20 +02:00
committed by GitHub
parent dda23a20b7
commit a2508fef13

View File

@ -276,3 +276,15 @@ 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]);
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
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;
return nullptr;
}