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; |