1 
2 
3 /*
4 A* -------------------------------------------------------------------
5 B* This file contains source code for the PyMOL computer program
6 C* Copyright (c) Schrodinger, LLC.
7 D* -------------------------------------------------------------------
8 E* It is unlawful to modify or remove this copyright notice.
9 F* -------------------------------------------------------------------
10 G* Please see the accompanying LICENSE file for further information.
11 H* -------------------------------------------------------------------
12 I* Additional authors of this source file include:
13 -*
14 -*
15 -*
16 Z* -------------------------------------------------------------------
17 */
18 #ifndef _H_Isosurf
19 #define _H_Isosurf
20 
21 #include"Map.h"
22 #include"MemoryDebug.h"
23 #include"Symmetry.h"
24 #include"Field.h"
25 #include"os_python.h"
26 #include"PyMOLGlobals.h"
27 #include"Setting.h"
28 
29 struct Isofield {
30   int dimensions[3]{};
31   int save_points = true;
32   pymol::copyable_ptr<CField> points;
33   pymol::copyable_ptr<CField> data;
34   pymol::cache_ptr<CField> gradients;
35   Isofield() = default;
36   Isofield(PyMOLGlobals * G, const int * const dims);
37 };
38 
39 #define F3(field,P1,P2,P3) Ffloat3(field,P1,P2,P3)
40 #define F3Ptr(field,P1,P2,P3) Ffloat3p(field,P1,P2,P3)
41 
42 #define F4(field,P1,P2,P3,P4) Ffloat4(field,P1,P2,P3,P4)
43 #define F4Ptr(field,P1,P2,P3,P4) Ffloat4p(field,P1,P2,P3,P4)
44 
45 int IsosurfVolume(PyMOLGlobals* G, CSetting* set1, CSetting* set2,
46     Isofield* field, float level, pymol::vla<int>& num, pymol::vla<float>& vert,
47     int* range, int mode, int skip, float alt_level);
48 
49 int IsosurfGetRange(PyMOLGlobals * G, Isofield * field, CCrystal * cryst,
50                     float *mn, float *mx, int *range, int clamp);
51 int IsosurfExpand(Isofield * field1, Isofield * field2,
52                   CCrystal * cryst, CSymmetry * sym, int *range);
53 
54 int IsosurfInit(PyMOLGlobals * G);
55 void IsosurfFree(PyMOLGlobals * G);
56 
57 
58 /* isofield operations -- not part of Isosurf */
59 
60 void IsofieldComputeGradients(PyMOLGlobals * G, Isofield * field);
61 PyObject *IsosurfAsPyList(PyMOLGlobals *G, Isofield * I);
62 Isofield *IsosurfNewFromPyList(PyMOLGlobals * G, PyObject * list);
63 
64 void IsofieldGetCorners(PyMOLGlobals *, Isofield *, float *);
65 
66 #endif
67