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implement extract for improper cossq

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This commit is contained in:
Evangelos Voyiatzis
2025-02-06 17:14:54 +02:00
committed by GitHub
parent de6f17c0ce
commit ca6ab28536
1 changed files with 12 additions and 0 deletions
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12
src/EXTRA-MOLECULE/improper_cossq.cpp
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@ -308,3 +308,15 @@ void ImproperCossq::write_data(FILE *fp)
for (int i = 1; i <= atom->nimpropertypes; i++)
fprintf(fp,"%d %g %g\n",i,k[i],chi[i]/MY_PI*180.0);
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *ImproperCossq::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;
}