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root/freemol/branches/sync4pymol12/src/mengine/src/fix.h
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# Line 1 | Line 1
1 < // fix distantce data
2 <
3 < #define MAXDIS 300
4 <
5 < EXTERN struct t_fixdis {
6 <        int FixBond;
7 <        int nfxstr, ifxstr[MAXDIS][2];
8 <        float fxstrd[MAXDIS], fxstrc[MAXDIS];
9 <        int fixatm;
10 <        }       fixdis;
11 <
12 < // fix angle data
13 < EXTERN struct t_fixangle {
14 <        int nfxangle, ifxangle[10][3];
15 <        float anat[10], acon[10];
16 <        } fixangle;
17 <        
18 < // fix torsion data
19 < EXTERN struct t_fxtor {
20 <        int nfxtor, iatom[10][4];
21 <        int start_ang[10], curr_ang[10], final_ang[10];
22 <        int step[10];
23 <        } fxtor;
24 <
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 >

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