delphi_constants.h

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#ifndef DELPHI_CONSTANTS_H_
#define DELPHI_CONSTANTS_H_

#include <vector>
#include <string>
#include "../interface/environment.h"
#include "../misc/misc_grid.h"

using namespace std;

#ifdef MX
const delphi_real fPi    =  3.141592653589793; 
const delphi_real f4Pi   =  1.256637061435917e+1; 
const delphi_real fSixth =  1.666666666666667e-1; 
const delphi_real fZero  =  1.0e-15; 
#endif

#ifdef SP
const delphi_real fPi    =  3.141593;
const delphi_real f4Pi   =  1.256637e+1;
const delphi_real fSixth =  1.666667e-1;      
const delphi_real fZero  =  1.0e-6;
#endif

#ifdef DP
const delphi_real fPi    =  3.141592653589793;
const delphi_real f4Pi   =  1.256637061435917e+1;
const delphi_real fSixth =  1.666666666666667e-1;
const delphi_real fZero  =  1.0e-15;
#endif

#ifdef LD
const delphi_real fPi    =  3.1415926535897932384626433832795;
const delphi_real f4Pi   =  1.2566370614359172953850573533118e+1; 
const delphi_real fSixth =  1.6666666666666666666666666666667e-1;
const delphi_real fZero  =  1.0e-15;
#endif 

const int    iStatementNum = 45; 
const int    iFunctionNum_FullName  = 11; 
const int    iFunctionNum_ShortName = 5; 

const int    iDMax = 50;
const double dAbsoluteZero = -273.15; 
const double dAtomicUnitCrg = 1.602176487e-19; 
const double dBoltzmannConstant = 1.3806504e-23; 
const double dVacuumPermittivity = 8.8541878176e-12; 
const double dEPK = 167100.9162872952; 
      
const char rgcFileMap[] = "qdiffxas: qdiffxs4 with an improved surfacing routine";

typedef struct {
   delphi_real x;
   delphi_real y;
   delphi_real z;
   delphi_real crg;
   delphi_real size;
} SAtomInfo;

typedef struct {
   //------- IN
   delphi_integer gsize;
   delphi_real scale;
   float grids_per_ang;
   int del_runs;
   int n_retry; // default = 0, reset delphi failure counter for this conformer
   string pdbfile;
   int pdbformat;
   delphi_real indi;
   delphi_real exdi;
   delphi_real ionrad;
   delphi_real prbrad;
   delphi_real salt;
   int  bndcon;
   delphi_real center[3];
   //string frcfile;
   //string phifile;
   string uniqID;

   //-------- INTERMEDIATE
   vector<delphi_real> phimap;
   delphi_real scale1;
   SGrid<delphi_real> oldmid1;
   delphi_integer igrid1;

   //-------- OUT
   delphi_real ergs;
   vector<delphi_real> phiv;
   char del_err;
} SMCCE;

#endif // DELPHI_CONSTANTS_H_