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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, 4 months ago) by tjod
File size: 1977 byte(s)
Log Message:
test

Line File contents
1 #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;