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root/freemol/branches/sync4pymol12/src/mengine/src/fix.h
Revision: 58
Committed: Mon Dec 1 06:44:59 2008 UTC (13 years, 8 months ago) by wdelano
Original Path: trunk/src/mengine/src/fix.h
File size: 1320 byte(s)
Log Message:
code merge 20081130
Line File contents
1
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