layer0/Isosurf.h

/* 
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* Copyright (c) Schrodinger, LLC. 
D* -------------------------------------------------------------------
E* It is unlawful to modify or remove this copyright notice.
F* -------------------------------------------------------------------
G* Please see the accompanying LICENSE file for further information. 
H* -------------------------------------------------------------------
I* Additional authors of this source file include:
-* 
-* 
-*
Z* -------------------------------------------------------------------
*/
#ifndef _H_Isosurf
#define _H_Isosurf

#include"Map.h"
#include"MemoryDebug.h"
#include"Symmetry.h"
#include"Field.h"
#include"os_python.h"
#include"PyMOLGlobals.h"
#include"Setting.h"

typedef struct {
  int dimensions[3];
  int save_points;
  CField *points;
  CField *data;
  CField *gradients;
} Isofield;

#define F3(field,P1,P2,P3) Ffloat3(field,P1,P2,P3)
#define F3Ptr(field,P1,P2,P3) Ffloat3p(field,P1,P2,P3)

#define F4(field,P1,P2,P3,P4) Ffloat4(field,P1,P2,P3,P4)
#define F4Ptr(field,P1,P2,P3,P4) Ffloat4p(field,P1,P2,P3,P4)

Isofield *IsosurfFieldAlloc(PyMOLGlobals * G, int *dims);
void IsosurfFieldFree(PyMOLGlobals * G, Isofield * field);

int IsosurfVolume(PyMOLGlobals * G, CSetting * set1, CSetting * set2,
                  Isofield * field, float level, int **num,
                  float **vert, int *range, int mode, int skip, float alt_level);

int IsosurfGetRange(PyMOLGlobals * G, Isofield * field, CCrystal * cryst,
                    float *mn, float *mx, int *range, int clamp);
int IsosurfExpand(Isofield * field1, Isofield * field2,
                  CCrystal * cryst, CSymmetry * sym, int *range);

int IsosurfInit(PyMOLGlobals * G);
void IsosurfFree(PyMOLGlobals * G);


/* isofield operations -- not part of Isosurf */

void IsofieldComputeGradients(PyMOLGlobals * G, Isofield * field);
PyObject *IsosurfAsPyList(PyMOLGlobals *G, Isofield * I);
Isofield *IsosurfNewFromPyList(PyMOLGlobals * G, PyObject * list);
Isofield *IsosurfNewCopy(PyMOLGlobals * G, const Isofield * src);

void IsofieldGetCorners(PyMOLGlobals *, Isofield *, float *);

#endif