implement extract for improper distance

This commit is contained in:
Evangelos Voyiatzis
2025-02-06 17:18:13 +02:00
committed by GitHub
parent 60181e2a8a
commit 52457d6c1e

View File

@ -268,3 +268,16 @@ void ImproperDistance::write_data(FILE *fp)
for (int i = 1; i <= atom->nimpropertypes; i++)
fprintf(fp,"%d %g %g\n",i,k[i],chi[i]);
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *ImproperDistance::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;
}