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root/freemol/trunk/smi23d/src/mengine/gmmx.h
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 7 months ago) by tjod
File size: 1977 byte(s)
Log Message:
test

Line User Rev File contents
1 tjod 3 #define MAXFND 30000
2     #define UNIQUE 0
3     #define IDENT 1
4     #define UNIQUEHIGH 2
5     #define BADEPIMER 3
6     #define BADCONDIST 4
7     #define BADCONTOR 5
8     #define BADDBOND 6
9     #define NUMISOMER 7
10     #define ENANTIOMER 8
11     #define BADHYBRID 9
12     #define BADENERGY 10
13    
14     #define BONDS 1
15     #define CART 2
16    
17     #define RUN 90
18     #define STOP 99
19     #define PAUSE 98
20    
21     EXTERN struct t_gmmx_data {
22     char jobname[256], finame[256], foname[256], foname2[256];
23     char include_name[256];
24     char gmmx_comment[64];
25     int restart, include_file, include_ftype;
26     int method, iseed, its;
27     int lnant, heat, nopi1, nopi2, chig, bad15, hbond, ecut, hybrid;
28     int kstop, kdup, kmin, max_search;
29     int comp, ncompatoms, comp_atoms[50];
30     int nsrms,nsrmsa,comp_method,comp_method2;
31     int qpmr, qdist, qang, qdihed;
32     int npmr, ndist, nang, ndihed;
33     int pmr_atoms[50][2], dist_atoms[50][2];
34     int ang_atoms[50][3], dihed_atoms[50][4];
35     int nrings, rng_size[4], ring_atoms[30][4];
36     int clo_bond[8][4], ring_resolution[4];
37     float clo_ang[2][4], clo_distance[4];
38     int nring_bonds[4], ring_bond_data[4][30][3];
39     int nbonds, bond_data[50][5];
40     float ewindow, boltz, min_contact, ecutoff, bad15_cutoff, ewindow2;
41     float ermsa, crmsa;
42     int ff;
43     } gmmx_data;
44    
45     EXTERN struct t_gmmx {
46     char tmpname[256], rmsname[256], pkmname[256], rstname[256];
47     int run;
48     int namvt, nrbond, smethod;
49     int hybrida;
50     float ebendold;
51     int neminim, nfound, nsfmin, nsflow, ndupl,maxdupl, isitdupl;
52     int nsaved, nlast, nlastk;
53     int nsfound[MAXFND];
54     double eminim, ecurrent, elast;
55     float econf[MAXFND],hfconf[MAXFND],dpmconf[MAXFND];
56     int job_done;
57     } gmmx;
58     EXTERN struct t_gmmxring{
59     int nrings, nring_atoms[200],ring_atoms[200][30];
60     int nbranch,branch_atoms[200],in_rings[200][10];
61     int npairs,pair[200][4];
62     int nfused,fused[200];
63     } gmmxring;