File: parameters.h

package info (click to toggle)
gdpc 2.2.5-14
  • links: PTS, VCS
  • area: main
  • in suites: bullseye, sid
  • size: 9,596 kB
  • sloc: ansic: 5,906; makefile: 141; sh: 55
file content (239 lines) | stat: -rw-r--r-- 8,905 bytes parent folder | download | duplicates (3)
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
/*

gdpc - a program for visualising molecular dynamic simulations
Copyright (C) 2000 Jonas Frantz

    This file is part of gdpc.

    gdpc is free software; you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation; either version 2 of the License, or
    (at your option) any later version.

    gdpc is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with this program; if not, write to the Free Software
    Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA


Authors email : jonas.frantz@helsinki.fi

*/

/* Here the versionnumber of gdpc is set, that will be reported. */

#define GDPCVER "2.2.5"

/* Define the value of pi */

#define PI 3.141592654

/* Define how large the border around the simulationbox should be,
   if you change this remember to also change it in main.c.        */

#define xborder 15		/* X border */
#define yborder 15		/* Y border */

/* Allocate this many number of structures at a time in the non-xyz
   format reading. */

#define ALLOCTHIS 1000

/* Number of colors to use, dont change this if youre not also 
   changing colors.c.                                          */ 

#define NUMCOLORS 16

/* Define the size of the drawable area without borders */

#define drawXsize 600		/* X-size */
#define drawYsize 600		/* Y-size */

/* Define the minimum interval between timeouts, if you're animation is
   very slow try reducing this. Though should not be changed unless needed */

#define MININTERVAL 0

/* Define the treshold of movement with the mousebutton pressed down before
   rotating the atoms and drawing them. */

#define ROTATETRESHOLD 0

/* Define the maximum numbers of different atom types used in animation */

#define MAXTYPES 100

/* Define the default string to search for to determine xyz-format time */

#define TIMESTRING "fs"

/* Define the number of frames to be able to read in advance from input file, should be >0 */

#define NUMFRAMES 8

/* Define debug constant, if set to TRUE additional debugging info will be printed 
   out during the running of the program. */

#define Debug FALSE

/* Define some animation default values */

#define RADIUS 5
#define MODE 1
#define COLORSET 0
#define VARY 0
#define SCOL 0
#define SORT 0
#define XCOLUMN 1
#define YCOLUMN 2
#define ZCOLUMN 3
#define TCOLUMN 4
#define WHITEBG FALSE
#define ERASE FALSE
#define FXYZ FALSE
#define DUMPNUM FALSE


/* Declaration of structure which describes the atoms data. */

struct xyzstruc {
    double xcoord;		/* X-coordinate */
    double ycoord;		/* Y-coordinate */
    double zcoord;		/* Z-coordinate */
    double tcoord;		/* t-coordinate */
    gint  atype;		/* atom type */
    gint  index;		/* index */
};


/* Declaration of structure used for storing internal data of the program */

struct GlobalParams {
gint xcolumn;			/* Which column is the x coordinate */
gint ycolumn;			/* Which column is the y coordinate */
gint zcolumn;			/* Which column is the z coordinate */
gint tcolumn;			/* Which column is the t coordinate */
gint absxsize;			/* Size of drawing area x-wise */
gint absysize;			/* Size of drawing area y-wise */
gint ncolors;			/* Number of colors */
gint colorset;			/* Set of colors to use */
gint mode;			/* Drawing mode */
gint radius;			/* Radius of drawable objects */
gint sort;			/* Method of sorting atoms */
gint vary;			/* Method of varying drawable objectsize */
gint scol;			/* Something */
gint xpress;			/* x coordinate for mousebuttonpress */
gint ypress;			/* y coordinate for mousebuttonpress */
gint oldxc;			/* Old angular correction, x-wise */
gint oldyc;			/* Old angular correction, y-wise */
gint oldzc;			/* Old angular correction, z-wise */
gint oldtc;			/* Old angular correction, t-wise */
gint oldxsize;			/* Old absxsize */
gint oldysize;			/* Old absysize */
gint numframe;			/* Number of the frame */
gint interval;			/* Interval in time between frames */
gint numtypes;			/* Number of atomtypes */
double iangle;			/* Angle of view around x */
double jangle;			/* Angle of view around y */
double kangle;			/* Angle of view around z */
double imangle;			/* Angle change according to mouse movement x-wise */
double jmangle;			/* Angle change according to mouse movement y-wise */
double xmin;			/* Minumum x coordinate */
double xmax;			/* Maximum x coordinate */
double ymin;			/* Minumum y coordinate */
double ymax;			/* Maximum y coordinate */
double zmin;			/* Minumum z coordinate */
double zmax;			/* Maximum z coordinate */
double xmin2[NUMFRAMES];		/* Temporary minimum x coordinate */
double xmax2[NUMFRAMES];		/* Temporary maximum x coordinate */
double ymin2[NUMFRAMES];		/* Temporary minimum y coordinate */
double ymax2[NUMFRAMES];		/* Temporary maximum y coordinate */
double zmin2[NUMFRAMES];		/* Temporary minimum z coordinate */
double zmax2[NUMFRAMES];		/* Temporary maximum z coordinate */
double xc;			/* Angular correction, x-wise */
double yc;			/* Angular correction, y-wise */
double zc;			/* Angular correction, z-wise */
gboolean mbsleep;		/* Do we want to wait after every frame for a middle button press ? */
gboolean pausecheck;		/* Is animation on pause ? */
gboolean drawcheck;		/* Are we drawing a frame now ? */
gboolean rotated;		/* Is the box rotated from last frame ? */
gboolean setupstop;		/* Is the animation being configured ? */
gboolean whitebg;		/* Do we want a white background ? */
gboolean erase;			/* Do we want to erase the old frame before drawing a new one ? */
gboolean fxyz;			/* Is input in xyz-format ? */
gboolean pressed;		/* Is mousebutton pressed down on pixmap ? */
gboolean dumpnum;		/* Do we want number-of-frame or timestamp on dumped images ? */
gboolean tifjpg;		/* Do we want tifs or jpgs to be dumped ? */
gboolean StartedAlready;	/* Is the animation started ? */
gboolean redrawcheck;		/* Is the pixmap being redrawn ? */
gboolean usetypes;		/* Will we be coloring according to atomtypes ? */
  gboolean once;
gchar fstring[30];		/* String to check for in inputlines */
gchar file[160];		/* Name of input file */
gchar dumpname[50];		/* Names of dumped images */
gchar timedelim[20];		/* Delimiter for time readings in xyz-format */
FILE *fp;			/* File pointer */
GMutex frameready[NUMFRAMES];	/* Control variables for 'Is the whole frame read?' */ 
GMutex framedrawn[NUMFRAMES];	/* Control variables for 'Is the whole frame drawn?' */
GMutex filewait;		/* Wait for file control variable */
GMutex atEnd;			/* Whole file read in control variable */
gint frameanum[NUMFRAMES];	/* Number of atoms in a frame */
struct xyzstruc *framedata[NUMFRAMES];	/* Data of a frame */
double atime[NUMFRAMES];	/* Timestamp of a frame */
};


/* Declaration of structure used for passing information to drawing functions */

struct DrawStruct {
GdkPixmap *pixmap;
GdkColor *colors;
struct GlobalParams *params;
gint NumFrame;
};


/* Declaration of extern functions used throughout the program */

void StartEverything (struct GlobalParams *params);
void SetupStartOk    (struct GlobalParams *params);
void SetupStartCancel(struct GlobalParams *params);
void SetupRedraw     (struct GlobalParams *params);

void cleardrawable (struct DrawStruct DrawData);

void setupwindow (struct GlobalParams *params);

void rotateatoms (struct DrawStruct DrawData);

void mouserotate (GtkWidget *widget, gint xdelta, gint ydelta, struct GlobalParams *params);

void xplusb   (GtkWidget *widget, struct GlobalParams *params);
void yplusb   (GtkWidget *widget, struct GlobalParams *params);
void zplusb   (GtkWidget *widget, struct GlobalParams *params);
void xminusb  (GtkWidget *widget, struct GlobalParams *params);
void yminusb  (GtkWidget *widget, struct GlobalParams *params);
void zminusb  (GtkWidget *widget, struct GlobalParams *params);
void xplus10b (GtkWidget *widget, struct GlobalParams *params);
void yplus10b (GtkWidget *widget, struct GlobalParams *params);
void zplus10b (GtkWidget *widget, struct GlobalParams *params);
void xminus10b(GtkWidget *widget, struct GlobalParams *params);
void yminus10b(GtkWidget *widget, struct GlobalParams *params);
void zminus10b(GtkWidget *widget, struct GlobalParams *params);
void resetob  (GtkWidget *widget, struct GlobalParams *params);

void sortatoms(struct xyzstruc *coords, gint left, gint right, gboolean sort);

void drawrotate(GtkWidget *widget, struct GlobalParams *params);
void resetic();

gint drawnext (struct GlobalParams *params);
gint allocatecolors (GdkColor **colors, gint colorset, gint mode);

void * readinput(struct GlobalParams *params);

gboolean handleargs(int args, char **argv, struct GlobalParams *params);