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root/freemol/trunk/src/mengine/src/fix.h
Revision: 58
Committed: Mon Dec 1 06:44:59 2008 UTC (13 years, 8 months ago) by wdelano
File size: 1320 byte(s)
Log Message:
code merge 20081130
Line User Rev File contents
1 wdelano 58
2     // need
3     // define MAXFIX
4     #define MAXFIX 1000
5     // fixed atom data
6     // use inactive atoms to fix
7     //
8     EXTERN struct fx_atom {
9     int natom_fix;
10     int katom_fix[MAXFIX];
11     } fx_atom;
12     // fixed distance
13     // ndfix - number of fixed distances
14     // kdfix = atom number of fixed dist
15     // dfix = force constant and distance range
16     //
17     // restrained atoms - use harmonic restraint to fix atoms
18     EXTERN struct restrain_atom {
19     int natom_restrain;
20     int katom_restrain[MAXFIX];
21     float restrain_const[MAXFIX], restrain_max[MAXFIX],restrain_position[MAXFIX][3];
22     } restrain_atom;
23     //
24     EXTERN struct fx_dist {
25     int ndfix;
26     int kdfix[MAXFIX][2];
27     float fdconst[MAXFIX],min_dist[MAXFIX],max_dist[MAXFIX];
28     } fx_dist;
29     //
30     // fixed angle
31     // nafix = number of fixed angles
32     // kafix = atom numbers
33     // afix = force constant and angle range
34     EXTERN struct fx_angle {
35     int nafix;
36     int kafix[MAXFIX][3];
37     float faconst[MAXFIX],min_ang[MAXFIX],max_ang[MAXFIX];
38     } fx_angle;
39     //
40     // fixed torsion
41     // ntfix = number of fixed torsions
42     // ktfix = atom numbers
43     // tfix = force constant and torsion range
44     EXTERN struct fx_torsion {
45     int ntfix;
46     int ktfix[MAXFIX][4];
47     float ftconst[MAXFIX],min_tor[MAXFIX],max_tor[MAXFIX];
48     } fx_torsion;
49