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root/freemol/branches/sync4pymol12/src/mengine/src/ktorsion.c
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# Line 10 | Line 10
10   int isbond(int,int);
11   int is_delocalbond(int,int);
12   void numeral(int,char *,int);
13 void angle(int,int,int,float *);
13   void four(char *,char *,char *,char *, char *);
14   int is_ring42(int,int);
15   int is_ring54(int, int, int, int);
# Line 37 | Line 36
36          float tvdel1[MAXTORDEL], tvdel2[MAXTORDEL], tvdel3[MAXTORDEL];
37          int   phasedel1[MAXTORDEL], phasedel2[MAXTORDEL], phasedel3[MAXTORDEL];
38          } torkn1;
40
41 EXTERN struct t_torknp {
42        int npitor;
43        char kp[MAXPITORCONST][13];
44        int ph1[MAXPITORCONST], ph2[MAXPITORCONST], ph3[MAXPITORCONST];
45        float   tv1[MAXPITORCONST], tv2[MAXPITORCONST], tv3[MAXPITORCONST];
46        } torknp;
39          
40   EXTERN int Missing_constants;
49 EXTERN FILE *errfile;
41  
42   void ktorsion()
43   {
# Line 55 | Line 46
46      int ita, itb, itc, itd;
47      int cl_a, cl_b, cl_c, cl_d;
48      int use_ring4, use_ring5;
58    long int mask;
49      char izero[4];
50      char pa[4],pb[4],pc[4],pd[4],pt[13], kv1[13];
51      char k1[13], k2[13], k3[13], k4[13], k5[13], k6[13], k7[13], k8[13], k9[13], k10[13],
52                k11[13], k12[13], k13[13], k14[13], k15[13];
53      float v1, v2, v3, rangle;
54  
65    mask = (1L << 0);
55      itor = 0;
56      use_ring4 = FALSE;
57      if (rings.nring4 > 0 && torkn1.ntor4 > 0)

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