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Voltool.h

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/***************************************************************************
 *cr
 *cr            (C) Copyright 1995-2019 The Board of Trustees of the
 *cr                        University of Illinois
 *cr                         All Rights Reserved
 *cr
 ***************************************************************************/

/***************************************************************************
 * RCS INFORMATION:
 *
 *      $RCSfile: Voltool.h,v $
 *      $Author: johns $        $Locker:  $             $State: Exp $
 *      $Revision: 1.12 $      $Date: 2020/10/15 07:27:09 $
 *
 ***************************************************************************/
#ifndef VOLTOOL_H
#define VOLTOOL_H

#include <stdio.h>
#include "VolumetricData.h"
#include "VMDApp.h"
#include <stdint.h>
#define MIN(X,Y) (((X)<(Y))? (X) : (Y))
#define MAX(X,Y) (((X)>(Y))? (X) : (Y))

static inline int myisnan(float f) {
  union { float f; uint32_t x; } u = { f };
  return (u.x << 1) > 0xff000000u;
}

inline float cubic_interp(float y0, float y1, float y2, float y3, float mu) {
  float mu2 = mu*mu;
  float a0 = y3 - y2 - y0 + y1;
  float a1 = y0 - y1 - a0;
  float a2 = y2 - y0;
  float a3 = y1;

  return (a0*mu*mu2+a1*mu2+a2*mu+a3);
}


inline void voxel_coord(int x, int y, int z, 
                        float &gx, float &gy, float &gz, 
                        VolumetricData *vol) {
  float xdelta[3], ydelta[3], zdelta[3];
  vol->cell_axes(xdelta, ydelta, zdelta);
  
  gx = float(vol->origin[0] + (x * xdelta[0]) + (y * ydelta[0]) + (z * zdelta[0]));
  gy = float(vol->origin[1] + (x * xdelta[1]) + (y * ydelta[1]) + (z * zdelta[1]));
  gz = float(vol->origin[2] + (x * xdelta[2]) + (y * ydelta[2]) + (z * zdelta[2]));
}


inline void voxel_coord(int i, float &x, float &y, float &z, 
                        VolumetricData *vol) {
  float xdelta[3], ydelta[3], zdelta[3];
  vol->cell_axes(xdelta, ydelta, zdelta);
  int xsize = vol->xsize;
  int ysize = vol->ysize;
  
  int gz = i / (ysize*xsize);
  int gy = (i / xsize) % ysize;
  int gx = i % xsize;

  x = float(vol->origin[0] + (gx * xdelta[0]) + (gy * ydelta[0]) + (gz * zdelta[0]));
  y = float(vol->origin[1] + (gx * xdelta[1]) + (gy * ydelta[1]) + (gz * zdelta[1]));
  z = float(vol->origin[2] + (gx * xdelta[2]) + (gy * ydelta[2]) + (gz * zdelta[2]));
}

//
//--binary ops--
//

void add(VolumetricData *mapA, VolumetricData *mapB, VolumetricData *newvol, bool interp, bool USE_UNION);

void subtract(VolumetricData *mapA, VolumetricData *mapB, VolumetricData *newvol, bool interp, bool USE_UNION);

void multiply(VolumetricData *mapA, VolumetricData *mapB, VolumetricData *newvol, bool interp, bool USE_UNION);

void average(VolumetricData *mapA, VolumetricData  *mapB, VolumetricData *newvol, bool interp, bool USE_UNION);

//
//--volumetric data utilities--
// 

void vol_com(VolumetricData *vol, float *com);

void vol_moveto(VolumetricData *vol, float *com, float *pos);

void vol_move(VolumetricData *vol,  float *mat);

void init_from_union(VolumetricData *mapA, const VolumetricData *mapB, VolumetricData *newvol);

void init_from_intersection(VolumetricData *mapA, const VolumetricData *mapB, VolumetricData *newvol);

VolumetricData * init_new_volume();

int init_new_volume_molecule(VMDApp *app, VolumetricData *newvol, const char *name);
  
void histogram( VolumetricData *vol, int nbins, long *bins, float *midpts);

int write_file(VMDApp *app, Molecule *volmol, int volid, const char* filename);

#endif

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