evdw.h

#pragma once
#include "ff/energybuffer.h"
#include "tool/rcman.h"
 
 
extern "C"
{
   class LJ
   {
      int foo;
   };
 
   class BUCK
   {
      int foo;
   };
 
   class MM3HB
   {
      int foo;
   };
 
   class HAL
   {
      int foo;
   };
 
   class GAUSS
   {
      int foo;
   };
}
 
namespace tinker {
enum class Vdw : int
{
   DECOUPLE = 0,   
   ANNIHILATE = 1, 
 
   ATOM_TYPE = 10,  
   ATOM_CLASS = 11, 
 
   ARITHMETIC = 20, 
   GEOMETRIC = 21,  
   CUBIC_MEAN = 22, 
   HHG = 23,        
   W_H = 24,        
 
   LJ,    
   BUCK,  
   MM3HB, 
   HAL,   
   GAUSS, 
};
}
 
namespace tinker {
void vdwSoftcoreData(RcOp);
void evdwData(RcOp);
void evdw(int vers);
 
void elj(int vers);
void elj14(int vers);
 
void ebuck(int vers);
 
void emm3hb(int vers);
 
void egauss(int vers);
 
void ehal(int vers);
 
void ehalReduceXyz();
void ehalResolveGradient();
}
 
//====================================================================//
//                                                                    //
//                          Global Variables                          //
//                                                                    //
//====================================================================//
 
namespace tinker {
TINKER_EXTERN real ghal;
TINKER_EXTERN real dhal;
TINKER_EXTERN real v2scale;
TINKER_EXTERN real v3scale;
TINKER_EXTERN real v4scale;
TINKER_EXTERN real v5scale;
TINKER_EXTERN Vdw vdwtyp;
TINKER_EXTERN Vdw vdwindex;
TINKER_EXTERN Vdw radrule;
TINKER_EXTERN Vdw epsrule;
 
TINKER_EXTERN energy_prec elrc_vol;
 
TINKER_EXTERN virial_prec vlrc_vol;
 
TINKER_EXTERN int* jvdw;
TINKER_EXTERN int* ired;
TINKER_EXTERN real* kred;
 
TINKER_EXTERN real* xred;
TINKER_EXTERN real* yred;
TINKER_EXTERN real* zred;
 
TINKER_EXTERN real* radmin;
TINKER_EXTERN real* epsilon;
 
TINKER_EXTERN real* radmin4;
TINKER_EXTERN real* epsilon4;
 
TINKER_EXTERN real* atom_rad;
TINKER_EXTERN real* atom_eps;
 
TINKER_EXTERN CountBuffer nev;
TINKER_EXTERN EnergyBuffer ev;
TINKER_EXTERN VirialBuffer vir_ev;
TINKER_EXTERN grad_prec* devx;
TINKER_EXTERN grad_prec* devy;
TINKER_EXTERN grad_prec* devz;
TINKER_EXTERN energy_prec energy_ev;
TINKER_EXTERN virial_prec virial_ev[9];
 
TINKER_EXTERN int njvdw;
 
TINKER_EXTERN grad_prec* gxred;
TINKER_EXTERN grad_prec* gyred;
TINKER_EXTERN grad_prec* gzred;
TINKER_EXTERN int nvdw14;
TINKER_EXTERN int (*vdw14ik)[2];
TINKER_EXTERN int nvexclude;
TINKER_EXTERN int (*vexclude)[2];
TINKER_EXTERN real* vexclude_scale;
}
 
namespace tinker {
TINKER_EXTERN Vdw vcouple;
 
TINKER_EXTERN real scexp;
 
TINKER_EXTERN real scalpha;
 
TINKER_EXTERN real vlam;
 
TINKER_EXTERN int* mut;
}