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implement extract in improper_fourier.cpp

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Evangelos Voyiatzis
2025-02-08 19:04:43 +02:00
committed by GitHub
parent 2a2a7a3113
commit e954bdfc14
1 changed files with 14 additions and 0 deletions
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14
src/EXTRA-MOLECULE/improper_fourier.cpp
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@ -337,3 +337,17 @@ void ImproperFourier::write_data(FILE *fp)
for (int i = 1; i <= atom->nimpropertypes; i++)
fprintf(fp,"%d %g %g %g %g %d\n",i,k[i],C0[i],C1[i],C2[i],all[i]);
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *ImproperFourier::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "C0") == 0) return (void *) C0;
if (strcmp(str, "C1") == 0) return (void *) C1;
if (strcmp(str, "C2") == 0) return (void *) C2;
return nullptr;
}