erepel.h

#pragma once
#include "ff/amoeba/mpole.h"
#include "ff/energybuffer.h"
#include "ff/evdw.h"
#include "tool/rcman.h"
 
namespace tinker {
void erepelData(RcOp);
void erepel(int vers);
void repoleInit(int vers);
}
 
//====================================================================//
//                                                                    //
//                          Global Variables                          //
//                                                                    //
//====================================================================//
 
namespace tinker {
TINKER_EXTERN real (*repole)[MPL_TOTAL];
TINKER_EXTERN real (*rrepole)[MPL_TOTAL];
TINKER_EXTERN real* sizpr;
TINKER_EXTERN real* dmppr;
TINKER_EXTERN real* elepr;
 
TINKER_EXTERN int nrepexclude;
TINKER_EXTERN int (*repexclude)[2];
TINKER_EXTERN real* repexclude_scale;
 
TINKER_EXTERN CountBuffer nrep;
TINKER_EXTERN EnergyBuffer er;
TINKER_EXTERN VirialBuffer vir_er;
TINKER_EXTERN grad_prec* derx;
TINKER_EXTERN grad_prec* dery;
TINKER_EXTERN grad_prec* derz;
TINKER_EXTERN energy_prec energy_er;
TINKER_EXTERN virial_prec virial_er[9];
 
TINKER_EXTERN real r2scale;
TINKER_EXTERN real r3scale;
TINKER_EXTERN real r4scale;
TINKER_EXTERN real r5scale;
}