File: cpk.c

package info (click to toggle)
garlic 1.6-3
  • links: PTS, VCS
  • area: main
  • in suites: bullseye, buster, sid
  • size: 4,516 kB
  • sloc: ansic: 52,465; makefile: 2,254
file content (249 lines) | stat: -rw-r--r-- 6,327 bytes parent folder | download | duplicates (6)
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
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
/* Copyright (C) 2000 Damir Zucic */

/*=============================================================================

				    cpk.c

Purpose:
	CPK color scheme (Corey, Pauling and Kultun).

Input:
	(1) Pointer to MolComplexS structure, with macromol. complexes.
	(2) Number of macromolecular complexes.
	(3) Pointer to GUIS structure, with GUI data.
	(4) Pointer to ColorSchemeS structure.

Output:
	(1) Return value.

Return value:
	(1) Positive always.

Notes:
	(1) The color scheme used here is actually a modified  CPK, not
	    the original one.

=============================================================================*/

#include <stdio.h>

#include <string.h>

#include <X11/Xlib.h>
#include <X11/Xutil.h>
#include <X11/Xos.h>
#include <X11/Xatom.h>

#include "defines.h"
#include "typedefs.h"

/*======CPK color scheme:====================================================*/

int CPK_ (MolComplexS *mol_complexSP, int mol_complexesN,
	  GUIS *guiSP, ColorSchemeS *color_schemeSP)
{
int			carbonI = 6, nitrogenI = 9, oxygenI = 0;
int			sulfurI = 3, phosphorusI = 12, otherI = 5;
int			mol_complexI;
MolComplexS		*curr_mol_complexSP;
size_t			atomsN, atomI;
AtomS			*curr_atomSP;
size_t			rgb_struct_size;
ColorSchemeS		*schemeSP;
int			surfaceI;

/* The size of RGBS structure: */
rgb_struct_size = sizeof (RGBS);

/* Scan every macromolecular complex: */
for (mol_complexI = 0; mol_complexI < mol_complexesN; mol_complexI++)
	{
	/* Pointer to the current macromolecular complex: */
	curr_mol_complexSP = mol_complexSP + mol_complexI;

	/* Check is the current macromolecular complex caught: */
	if (curr_mol_complexSP->catchF == 0) continue;

	/* Number of atoms in a macromolecular complex: */
	atomsN = curr_mol_complexSP->atomsN;

	/* Scan all atoms in the current complex: */
	for (atomI = 0; atomI < atomsN; atomI++)
		{
		/* Pointer to the current atom: */
		curr_atomSP = curr_mol_complexSP->atomSP + atomI;

		/* Check is atom selected: */
		if (curr_atomSP->selectedF == 0) continue;

		/* Set the number of color surfaces: */
		curr_atomSP->surfacesN = 2;

		/* Carbon: */
		if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'C')
			{
			/* Pointer to the current color scheme: */
			schemeSP = color_schemeSP + carbonI;

			/* Copy the color specifications: */
			for (surfaceI = 0; surfaceI < 2; surfaceI++)
				{
				/* Left color: */
				memcpy (curr_atomSP->left_rgbSA + surfaceI,
					schemeSP->left_rgbSA + surfaceI,
					rgb_struct_size);

				/* Middle color: */
				memcpy (curr_atomSP->middle_rgbSA + surfaceI,
					schemeSP->middle_rgbSA + surfaceI,
					rgb_struct_size);

				/* Right color: */
				memcpy (curr_atomSP->right_rgbSA + surfaceI,
					schemeSP->right_rgbSA + surfaceI,
					rgb_struct_size);
				}
			}

		/* Nitrogen: */
		else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'N')
			{
			/* Pointer to the current color scheme: */
			schemeSP = color_schemeSP + nitrogenI;

			/* Copy the color specifications: */
			for (surfaceI = 0; surfaceI < 2; surfaceI++)
				{
				/* Left color: */
				memcpy (curr_atomSP->left_rgbSA + surfaceI,
					schemeSP->left_rgbSA + surfaceI,
					rgb_struct_size);

				/* Middle color: */
				memcpy (curr_atomSP->middle_rgbSA + surfaceI,
					schemeSP->middle_rgbSA + surfaceI,
					rgb_struct_size);

				/* Right color: */
				memcpy (curr_atomSP->right_rgbSA + surfaceI,
					schemeSP->right_rgbSA + surfaceI,
					rgb_struct_size);
				}
			}

		/* Oxygen: */
		else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'O')
			{
			/* Pointer to the current color scheme: */
			schemeSP = color_schemeSP + oxygenI;

			/* Copy the color specifications: */
			for (surfaceI = 0; surfaceI < 2; surfaceI++)
				{
				/* Left color: */
				memcpy (curr_atomSP->left_rgbSA + surfaceI,
					schemeSP->left_rgbSA + surfaceI,
					rgb_struct_size);

				/* Middle color: */
				memcpy (curr_atomSP->middle_rgbSA + surfaceI,
					schemeSP->middle_rgbSA + surfaceI,
					rgb_struct_size);

				/* Right color: */
				memcpy (curr_atomSP->right_rgbSA + surfaceI,
					schemeSP->right_rgbSA + surfaceI,
					rgb_struct_size);
				}
			}

		/* Sulfur: */
		else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'S')
			{
			/* Pointer to the current color scheme: */
			schemeSP = color_schemeSP + sulfurI;

			/* Copy the color specifications: */
			for (surfaceI = 0; surfaceI < 2; surfaceI++)
				{
				/* Left color: */
				memcpy (curr_atomSP->left_rgbSA + surfaceI,
					schemeSP->left_rgbSA + surfaceI,
					rgb_struct_size);

				/* Middle color: */
				memcpy (curr_atomSP->middle_rgbSA + surfaceI,
					schemeSP->middle_rgbSA + surfaceI,
					rgb_struct_size);

				/* Right color: */
				memcpy (curr_atomSP->right_rgbSA + surfaceI,
					schemeSP->right_rgbSA + surfaceI,
					rgb_struct_size);
				}
			}

		/* Phosphorus: */
		else if (curr_atomSP->raw_atomS.pure_atom_nameA[0] == 'P')
			{
			/* Pointer to the current color scheme: */
			schemeSP = color_schemeSP + phosphorusI;

			/* Copy the color specifications: */
			for (surfaceI = 0; surfaceI < 2; surfaceI++)
				{
				/* Left color: */
				memcpy (curr_atomSP->left_rgbSA + surfaceI,
					schemeSP->left_rgbSA + surfaceI,
					rgb_struct_size);

				/* Middle color: */
				memcpy (curr_atomSP->middle_rgbSA + surfaceI,
					schemeSP->middle_rgbSA + surfaceI,
					rgb_struct_size);

				/* Right color: */
				memcpy (curr_atomSP->right_rgbSA + surfaceI,
					schemeSP->right_rgbSA + surfaceI,
					rgb_struct_size);
				}
			}

		/* Any other atom: */
		else
			{
			/* Pointer to the current color scheme: */
			schemeSP = color_schemeSP + otherI;

			/* Copy the color specifications: */
			for (surfaceI = 0; surfaceI < 2; surfaceI++)
				{
				/* Left color: */
				memcpy (curr_atomSP->left_rgbSA + surfaceI,
					schemeSP->left_rgbSA + surfaceI,
					rgb_struct_size);

				/* Middle color: */
				memcpy (curr_atomSP->middle_rgbSA + surfaceI,
					schemeSP->middle_rgbSA + surfaceI,
					rgb_struct_size);

				/* Right color: */
				memcpy (curr_atomSP->right_rgbSA + surfaceI,
					schemeSP->right_rgbSA + surfaceI,
					rgb_struct_size);
				}
			}
		}

	/* Reset the position_changedF: */
	curr_mol_complexSP->position_changedF = 1;
	}

/* Return positive value: */
return 1;
}

/*===========================================================================*/