1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
|
/*
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* copyright 1998-2000 by Warren Lyford Delano of DeLano Scientific.
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_ObjectMap
#define _H_ObjectMap
#include"os_python.h"
#include"PyMOLObject.h"
#include"Crystal.h"
#include"Isosurf.h"
#include"CGO.h"
typedef struct ObjectMapState {
CObjectState State;
int Active;
CCrystal *Crystal;
int Div[3]; /* NOTE: Div is only reliable for maps defined relative to a unit cell */
int Min[3],Max[3],FDim[4]; /* Required for all maps */
int MapSource;
Isofield *Field;
float Corner[24];
int *Dim;
float *Origin;
float *Range;
float *Grid; /* For maps not defined relative to a unit cell */
float ExtentMin[3],ExtentMax[3];
} ObjectMapState;
typedef struct ObjectMap {
CObject Obj;
ObjectMapState *State;
int NState;
} ObjectMap;
#define cObjectMap_OrthoMinMaxGrid 0
typedef struct ObjectMapDesc { /* information for creating a new map */
int mode;
float Grid[3];
int Dim[3];
float MinCorner[3],MaxCorner[3];
int init_mode; /* -1 = nothing
0 = zeros
1 = ones */
} ObjectMapDesc;
ObjectMap *ObjectMapNew(PyMOLGlobals *G);
ObjectMapState *ObjectMapNewStateFromDesc(PyMOLGlobals *G,ObjectMap *I,ObjectMapDesc *md,int state);
int ObjectMapStateGetExcludedStats(PyMOLGlobals *G,ObjectMapState *ms,float *vert_vla,
float beyond, float within, float *level);
ObjectMap *ObjectMapLoadXPLOR(PyMOLGlobals *G,ObjectMap *obj,char *fname,
int state,int is_file,int quiet);
ObjectMap *ObjectMapLoadCCP4(PyMOLGlobals *G,ObjectMap *obj,char *fname,
int state,int is_string,int bytes,int quiet);
ObjectMap *ObjectMapLoadDXFile(PyMOLGlobals *G,ObjectMap *obj,char *fname,int state);
ObjectMap *ObjectMapLoadPHIFile(PyMOLGlobals *G,ObjectMap *obj,char *fname,int state);
ObjectMap *ObjectMapLoadFLDFile(PyMOLGlobals *G,ObjectMap *obj,char *fname,int state);
ObjectMap *ObjectMapLoadBRIXFile(PyMOLGlobals *G,ObjectMap *obj,char *fname,int state);
ObjectMap *ObjectMapLoadGRDFile(PyMOLGlobals *G,ObjectMap *obj,char *fname,int state);
ObjectMap *ObjectMapLoad(PyMOLGlobals *G,ObjectMap *obj,char *fname,int state);
ObjectMap *ObjectMapLoadChemPyBrick(PyMOLGlobals *G,ObjectMap *I,PyObject *Map,
int state,int discrete);
ObjectMap *ObjectMapLoadCObject(PyMOLGlobals *G,ObjectMap *obj,int state);
ObjectMap *ObjectMapLoadChemPyMap(PyMOLGlobals *G,ObjectMap *I,PyObject *Map,
int state,int discrete);
int ObjectMapDouble(ObjectMap *I,int state);
int ObjectMapHalve(ObjectMap *I,int state,int smooth);
int ObjectMapTrim(ObjectMap *I,int state, float *mn, float *mx,int quiet);
int ObjectMapSetBorder(ObjectMap *I,float level,int state);
int ObjectMapStateSetBorder(ObjectMapState *I,float level);
void ObjectMapStateInit(PyMOLGlobals *G,ObjectMapState *I);
void ObjectMapStatePurge(PyMOLGlobals *G,ObjectMapState *I);
int ObjectMapStateInterpolate(ObjectMapState *ms,float *array,float *result,int *flag, int n);
int ObjectMapStateContainsPoint(ObjectMapState *ms,float *point);
ObjectMapState *ObjectMapStatePrime(ObjectMap *I,int state);
ObjectMapState *ObjectMapStateGetActive(ObjectMap *I,int state);
int ObjectMapGetNStates(ObjectMap *I);
void ObjectMapUpdateExtents(ObjectMap *I);
ObjectMapState *ObjectMapGetState(ObjectMap *I,int state);
PyObject *ObjectMapAsPyList(ObjectMap *I);
int ObjectMapNewFromPyList(PyMOLGlobals *G,PyObject *list,ObjectMap **result);
int ObjectMapInterpolate(ObjectMap *I,int state,float *array,float *result,int *flag,int n);
void ObjectMapTransformMatrix(ObjectMap *I, int state, double *matrix);
void ObjectMapResetMatrix(ObjectMap *I, int state);
int ObjectMapGetMatrix(ObjectMap *I,int state,double **matrix);
int ObjectMapSetMatrix(ObjectMap *I,int state,double *matrix);
#endif
|
