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root/freemol/trunk/src/mengine/src/draw.c
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# Line 6 | Line 6
6   #include "pot.h"
7   #include "energies.h"
8   #include "solv.h"
9 + #include "draw.h"
10  
11   EXTERN struct t_minim_values {
12          int iprint, ndc, nconst;
13          float dielc;
14          } minim_values;
14 EXTERN struct t_units {
15        double bndunit, cbnd, qbnd;
16        double angunit, cang, qang, pang, sang, aaunit;
17        double stbnunit, ureyunit, torsunit, storunit, v14scale;
18        double aterm, bterm, cterm, dielec, chgscale;
19        } units;
15   EXTERN struct t_minim_control {
16          int type, method, field, added_const;
17          char added_path[256],added_name[256];
18          } minim_control;
24 EXTERN struct t_dipolemom {
25        double total, xdipole, ydipole, zdipole;
26       }  dipolemom;
19   EXTERN struct t_vdw1 {
20          int  nvdw;
21          float rad[MAXVDWCONST], eps[MAXVDWCONST];
# Line 42 | Line 34
34                                int s,p,d,f, type;
35                              } Elements[];
36  
37 < EXTERN struct t_centroid {
46 <            int ncentroid, numsel[10];
47 <            int isel[10][10];
48 <            double x[10], y[10], z[10];
49 <        } centroid;
50 <
51 < void InitialTransform(void);
52 < int  make_atom(int , float , float , float,char * );
53 < void make_bond(int , int , int );
54 < void generate_bonds(void);
55 < void deleteatom(int);
56 < void deletebond(int, int);
57 < void set_atomtype(int,int,int,int,int,int);
58 < void set_atomdata(int,int,int,int,int,int);
59 < void message_alert(char *, char *);
60 < void charge_dipole(void);
61 < int isangle(int,int);
62 < int mm3_mmxtype(int);
63 < int mmff_mmxtype(int);
64 <
37 > EXTERN int mm3_mmx[], mmff_mmx[];
38   // ===============================================
39   void set_atomdata(int ia, int mmxtype, int mm3type, int mmfftype,int ambertype,int oplstype)
40   {
# Line 373 | Line 346
346       }
347     }
348   }
349 + // ========================================================
350 + int mm3_mmxtype(int mm3type)
351 + {
352 +    int i;
353 +
354 +    if (mm3type < 153)
355 +       i = mm3_mmx[mm3type-1];
356 +    else if (mm3type == 200)
357 +       i = 60;
358 +    else
359 +       i = mm3type;
360 +    return(i);
361 + }
362 + // ==================================================
363 + int mmff_mmxtype(int mmfftype)
364 + {
365 +    int i;
366 +    if (mmfftype < 100)
367 +       i = mmff_mmx[mmfftype-1];
368 +    else
369 +       i = mmfftype;
370 +    return(i);
371 + }

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