evalence.h

#pragma once
#include "ff/energybuffer.h"
#include "tool/rcman.h"
 
extern "C"
{
   class HARMONIC
   {
      int foo;
   };
 
   class MORSE
   {
      int foo;
   };
 
   class WDC
   {
      int foo;
   };
 
   class ALLINGER
   {
      int foo;
   };
}
 
namespace tinker {
void evalence(int vers);
 
 
enum class Bond : int
{
   HARMONIC,
   MORSE
};
void ebondData(RcOp);
void ebond(int vers);
 
TINKER_EXTERN Bond bndtyp;
TINKER_EXTERN real bndunit;
TINKER_EXTERN real cbnd;
TINKER_EXTERN real qbnd;
 
TINKER_EXTERN int nbond;
TINKER_EXTERN int (*ibnd)[2];
TINKER_EXTERN real* bk;
TINKER_EXTERN real* bl;
 
TINKER_EXTERN EnergyBuffer eb;
TINKER_EXTERN VirialBuffer vir_eb;
TINKER_EXTERN grad_prec* debx;
TINKER_EXTERN grad_prec* deby;
TINKER_EXTERN grad_prec* debz;
TINKER_EXTERN energy_prec energy_eb;
TINKER_EXTERN virial_prec virial_eb[9];
 
 
 
enum class Angle : int
{
   IN_PLANE,
   HARMONIC,
   LINEAR,
   FOURIER
};
 
enum class OPBend : int
{
   WDC,
   ALLINGER
};
 
void eangleData(RcOp);
void eangle(int vers);
 
void eopbendData(RcOp);
void eopbend(int vers);
 
TINKER_EXTERN real angunit;
TINKER_EXTERN real stbnunit;
TINKER_EXTERN real opbunit;
TINKER_EXTERN real cang;
TINKER_EXTERN real qang;
TINKER_EXTERN real pang;
TINKER_EXTERN real sang;
TINKER_EXTERN real copb;
TINKER_EXTERN real qopb;
TINKER_EXTERN real popb;
TINKER_EXTERN real sopb;
TINKER_EXTERN OPBend opbtyp;
TINKER_EXTERN Angle* angtyp;
 
TINKER_EXTERN int nangle;
TINKER_EXTERN int (*iang)[4];
TINKER_EXTERN real* ak;
TINKER_EXTERN real* anat;
TINKER_EXTERN real* afld;
 
TINKER_EXTERN EnergyBuffer ea;
TINKER_EXTERN VirialBuffer vir_ea;
TINKER_EXTERN grad_prec* deax;
TINKER_EXTERN grad_prec* deay;
TINKER_EXTERN grad_prec* deaz;
TINKER_EXTERN energy_prec energy_ea;
TINKER_EXTERN virial_prec virial_ea[9];
 
TINKER_EXTERN int nopbend;
TINKER_EXTERN int* iopb;
TINKER_EXTERN real* opbk;
 
TINKER_EXTERN EnergyBuffer eopb;
TINKER_EXTERN VirialBuffer vir_eopb;
TINKER_EXTERN grad_prec* deopbx;
TINKER_EXTERN grad_prec* deopby;
TINKER_EXTERN grad_prec* deopbz;
TINKER_EXTERN energy_prec energy_eopb;
TINKER_EXTERN virial_prec virial_eopb[9];
 
 
 
void estrbndData(RcOp);
void estrbnd(int vers);
 
TINKER_EXTERN int nstrbnd;
TINKER_EXTERN int (*isb)[3];
TINKER_EXTERN real (*sbk)[2];
 
TINKER_EXTERN EnergyBuffer eba;
TINKER_EXTERN VirialBuffer vir_eba;
TINKER_EXTERN grad_prec* debax;
TINKER_EXTERN grad_prec* debay;
TINKER_EXTERN grad_prec* debaz;
TINKER_EXTERN energy_prec energy_eba;
TINKER_EXTERN virial_prec virial_eba[9];
 
 
 
void eureyData(RcOp);
void eurey(int vers);
 
TINKER_EXTERN real ureyunit;
TINKER_EXTERN real cury;
TINKER_EXTERN real qury;
 
TINKER_EXTERN int nurey;
TINKER_EXTERN int (*iury)[3];
TINKER_EXTERN real* uk;
TINKER_EXTERN real* ul;
 
TINKER_EXTERN EnergyBuffer eub;
TINKER_EXTERN VirialBuffer vir_eub;
TINKER_EXTERN grad_prec* deubx;
TINKER_EXTERN grad_prec* deuby;
TINKER_EXTERN grad_prec* deubz;
TINKER_EXTERN energy_prec energy_eub;
TINKER_EXTERN virial_prec virial_eub[9];
 
}
 
#include <tinker/detail/ktrtor.hh>
 
namespace tinker {
 
void eimpropData(RcOp); // CHARMM
void eimprop(int vers);
 
void eimptorData(RcOp); // AMBER
void eimptor(int vers);
 
void etorsData(RcOp);
void etors(int vers);
 
void epitorsData(RcOp);
void epitors(int vers);
 
void estrtorData(RcOp);
void estrtor(int vers);
 
void eangtorData(RcOp);
void eangtor(int vers);
 
void etortorData(RcOp);
void etortor(int vers);
 
// torpot
 
TINKER_EXTERN real idihunit; // improper dihedral
TINKER_EXTERN real itorunit; // improper torsion
TINKER_EXTERN real torsunit; // torsion
TINKER_EXTERN real ptorunit; // pi-system torsion
TINKER_EXTERN real storunit; // stretch-torsion
TINKER_EXTERN real atorunit; // angle-torsion
TINKER_EXTERN real ttorunit; // torsion-torsion
 
// improp
 
TINKER_EXTERN int (*iiprop)[4];
TINKER_EXTERN real* kprop;
TINKER_EXTERN real* vprop;
 
TINKER_EXTERN int niprop;
TINKER_EXTERN EnergyBuffer eid;
TINKER_EXTERN VirialBuffer vir_eid;
TINKER_EXTERN grad_prec* deidx;
TINKER_EXTERN grad_prec* deidy;
TINKER_EXTERN grad_prec* deidz;
TINKER_EXTERN energy_prec energy_eid;
TINKER_EXTERN virial_prec virial_eid[9];
 
// imptor
 
TINKER_EXTERN int (*iitors)[4];
TINKER_EXTERN real (*itors1)[4];
TINKER_EXTERN real (*itors2)[4];
TINKER_EXTERN real (*itors3)[4];
 
TINKER_EXTERN int nitors;
TINKER_EXTERN EnergyBuffer eit;
TINKER_EXTERN VirialBuffer vir_eit;
TINKER_EXTERN grad_prec* deitx;
TINKER_EXTERN grad_prec* deity;
TINKER_EXTERN grad_prec* deitz;
TINKER_EXTERN energy_prec energy_eit;
TINKER_EXTERN virial_prec virial_eit[9];
 
// tors
 
TINKER_EXTERN int ntors;
TINKER_EXTERN int (*itors)[4];
TINKER_EXTERN real (*tors1)[4];
TINKER_EXTERN real (*tors2)[4];
TINKER_EXTERN real (*tors3)[4];
TINKER_EXTERN real (*tors4)[4];
TINKER_EXTERN real (*tors5)[4];
TINKER_EXTERN real (*tors6)[4];
 
TINKER_EXTERN EnergyBuffer et;
TINKER_EXTERN VirialBuffer vir_et;
TINKER_EXTERN grad_prec* detx;
TINKER_EXTERN grad_prec* dety;
TINKER_EXTERN grad_prec* detz;
TINKER_EXTERN energy_prec energy_et;
TINKER_EXTERN virial_prec virial_et[9];
 
// pitors
 
TINKER_EXTERN int npitors;
TINKER_EXTERN int (*ipit)[6];
TINKER_EXTERN real* kpit;
 
TINKER_EXTERN EnergyBuffer ept;
TINKER_EXTERN VirialBuffer vir_ept;
TINKER_EXTERN grad_prec* deptx;
TINKER_EXTERN grad_prec* depty;
TINKER_EXTERN grad_prec* deptz;
TINKER_EXTERN energy_prec energy_ept;
TINKER_EXTERN virial_prec virial_ept[9];
 
// strtor
 
TINKER_EXTERN int nstrtor;
TINKER_EXTERN int (*ist)[4];
TINKER_EXTERN real (*kst)[9];
 
TINKER_EXTERN EnergyBuffer ebt;
TINKER_EXTERN VirialBuffer vir_ebt;
TINKER_EXTERN grad_prec* debtx;
TINKER_EXTERN grad_prec* debty;
TINKER_EXTERN grad_prec* debtz;
TINKER_EXTERN energy_prec energy_ebt;
TINKER_EXTERN virial_prec virial_ebt[9];
 
// angtor
 
TINKER_EXTERN int nangtor;
TINKER_EXTERN int (*iat)[3];
TINKER_EXTERN real (*kant)[6];
 
TINKER_EXTERN EnergyBuffer eat;
TINKER_EXTERN VirialBuffer vir_eat;
TINKER_EXTERN grad_prec* deatx;
TINKER_EXTERN grad_prec* deaty;
TINKER_EXTERN grad_prec* deatz;
TINKER_EXTERN energy_prec energy_eat;
TINKER_EXTERN virial_prec virial_eat[9];
 
// bitor
 
TINKER_EXTERN int nbitor;
TINKER_EXTERN int (*ibitor)[5];
 
// ktrtor
 
// of size maxntt
TINKER_EXTERN int* tnx;
TINKER_EXTERN int* tny;
// of size (maxtgrd,maxntt) i.e. [maxntt][maxtgrd]
TINKER_EXTERN real (*ttx)[ktrtor::maxtgrd];
TINKER_EXTERN real (*tty)[ktrtor::maxtgrd];
// of size (maxtgrd2,maxntt) i.e. [maxntt][maxtgrd2]
TINKER_EXTERN real (*tbf)[ktrtor::maxtgrd2];
TINKER_EXTERN real (*tbx)[ktrtor::maxtgrd2];
TINKER_EXTERN real (*tby)[ktrtor::maxtgrd2];
TINKER_EXTERN real (*tbxy)[ktrtor::maxtgrd2];
 
// tortor
 
TINKER_EXTERN int* chkttor_ia_;
 
TINKER_EXTERN int ntortor;
TINKER_EXTERN int (*itt)[3];
 
TINKER_EXTERN EnergyBuffer ett;
TINKER_EXTERN VirialBuffer vir_ett;
TINKER_EXTERN grad_prec* dettx;
TINKER_EXTERN grad_prec* detty;
TINKER_EXTERN grad_prec* dettz;
TINKER_EXTERN energy_prec energy_ett;
TINKER_EXTERN virial_prec virial_ett[9];
 
 
 
void egeomData(RcOp);
void egeom(int vers);
 
// restrn
 
TINKER_EXTERN int npfix;
TINKER_EXTERN int* ipfix;
TINKER_EXTERN int (*kpfix)[3];
TINKER_EXTERN real* xpfix;
TINKER_EXTERN real* ypfix;
TINKER_EXTERN real* zpfix;
TINKER_EXTERN real (*pfix)[2];
 
TINKER_EXTERN int ngfix;
TINKER_EXTERN int (*igfix)[2];
 
TINKER_EXTERN real (*gfix)[3];
 
TINKER_EXTERN int ndfix;
TINKER_EXTERN int (*idfix)[2];
TINKER_EXTERN real (*dfix)[3];
 
TINKER_EXTERN int nafix;
TINKER_EXTERN int (*iafix)[3];
TINKER_EXTERN real (*afix)[3];
 
TINKER_EXTERN int ntfix;
TINKER_EXTERN int (*itfix)[4];
TINKER_EXTERN real (*tfix)[3];
 
TINKER_EXTERN EnergyBuffer eg;
TINKER_EXTERN VirialBuffer vir_eg;
TINKER_EXTERN grad_prec* degx;
TINKER_EXTERN grad_prec* degy;
TINKER_EXTERN grad_prec* degz;
TINKER_EXTERN energy_prec energy_eg;
TINKER_EXTERN virial_prec virial_eg[9];
 
}