implement extract for improper ring

This commit is contained in:
Evangelos Voyiatzis
2025-02-06 17:16:41 +02:00
committed by GitHub
parent 01d091d8d6
commit 61a29f5421

View File

@ -349,3 +349,16 @@ void ImproperRing::write_data(FILE *fp)
for (int i = 1; i <= atom->nimpropertypes; i++)
fprintf(fp,"%d %g %g\n",i,k[i],acos(chi[i])/MY_PI*180.0);
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *ImproperRing::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;
}