#ifdef WRITEPDBQSTATE/* writePDBQ.h */#endif /* WRITEPDBQSTATE */#ifndef WRITEPDBQSTATE#ifndef WRITEPDBQ#define WRITEPDBQ#include "constants.h"#include "printEnergies.h"void  writePDBQ( int   irun,                    char  smFileName[MAX_CHARS],		    char  dpfFN[MAX_CHARS],                    float sml_center[SPACE],                    State stat,                    int   ntor,                    float eintra,                    float einter,                    int   natom,                    char  atomstuff[MAX_ATOMS][MAX_CHARS],                    float crd[MAX_ATOMS][SPACE],                    float emap[MAX_ATOMS],                    float elec[MAX_ATOMS],                    float charge[MAX_ATOMS],		    float torsFreeEnergy);#endif#else /* WRITEPDBQSTATE *//* writePDBQ.h */#ifndef PRINTDOCKED#define PRINTDOCKED#include "constants.h"#include "printEnergies.h"#include "trilinterp.h"#include "eintcal.h"#include "cnv_state_to_coords.h"#include "stateLibrary.h"void writePDBQState(  int   irun,		    char  smFileName[MAX_CHARS],		    char  dpfFN[MAX_CHARS],		    float sml_center[SPACE],		    State (*Ptr_state),		    int   ntor,		    float (*Ptr_eintra),		    float (*Ptr_einter),		    int   natom,		    char  atomstuff[MAX_ATOMS][MAX_CHARS],		    float crd[MAX_ATOMS][SPACE],		    float emap[MAX_ATOMS],		    float elec[MAX_ATOMS],		    float charge[MAX_ATOMS],		    float torsFreeEnergy,                    float vt[MAX_TORS][SPACE],                    int   tlist[MAX_TORS][MAX_ATOMS],                    float crdpdb[MAX_ATOMS][SPACE],                    int   nonbondlist[MAX_NONBONDS][2],                    float e_internal[NEINT][ATOM_MAPS][ATOM_MAPS],                    int   type[MAX_ATOMS],                    int   Nnb,                    Boole B_calcIntElec,                    float q1q2[MAX_NONBONDS],                    float map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS],                    float inv_spacing,                    float xlo,                    float ylo,                    float zlo,                    float xhi,                    float yhi,                    float zhi		    );#endif#endif /* WRITEPDBQSTATE */void writeMolAsPDBQ(Molecule *mol, FILE *output);