| 1 |
wdelano |
58 |
#define EXTERN extern
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| 2 |
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| 3 |
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#include "pcwin.h"
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| 4 |
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#include "pcmod.h"
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| 5 |
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#include "torsions.h"
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| 6 |
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#include "rings.h"
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| 7 |
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#include "field.h"
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| 8 |
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#include "atom_k.h"
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| 9 |
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| 10 |
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int isbond(int,int);
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| 11 |
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int is_delocalbond(int,int);
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| 12 |
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void numeral(int,char *,int);
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| 13 |
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void angle(int,int,int,float *);
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| 14 |
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void four(char *,char *,char *,char *, char *);
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| 15 |
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int is_ring42(int,int);
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| 16 |
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int is_ring54(int, int, int, int);
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| 17 |
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void message_alert(char *, char *);
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| 18 |
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| 19 |
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EXTERN struct t_allene {
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int nallene, ntor[10];
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| 21 |
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} allene;
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| 22 |
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| 23 |
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| 24 |
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EXTERN struct t_torkn1 {
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int use_tor4, use_tor5;
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| 26 |
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int ntor, ntor4, ntor5, ntordel, torindex[MAXTORDEL];
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| 27 |
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char kv[MAXTORCONST][13], kv4[MAXTOR4CONST][13], kv5[MAXTOR5CONST][13];
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| 28 |
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char kvdel[MAXTORDEL][13];
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| 29 |
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float tv1[MAXTORCONST], tv2[MAXTORCONST], tv3[MAXTORCONST];
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| 30 |
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float tv4[MAXTORCONST], tv5[MAXTORCONST], tv6[MAXTORCONST];
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| 31 |
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int phase1[MAXTORCONST], phase2[MAXTORCONST], phase3[MAXTORCONST];
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| 32 |
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int phase4[MAXTORCONST], phase5[MAXTORCONST], phase6[MAXTORCONST];
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| 33 |
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float tv41[MAXTOR4CONST], tv42[MAXTOR4CONST], tv43[MAXTOR4CONST];
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| 34 |
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int phase41[MAXTOR4CONST], phase42[MAXTOR4CONST], phase43[MAXTOR4CONST];
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| 35 |
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float tv51[MAXTOR5CONST], tv52[MAXTOR5CONST], tv53[MAXTOR5CONST];
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| 36 |
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int phase51[MAXTOR5CONST], phase52[MAXTOR5CONST], phase53[MAXTOR5CONST];
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| 37 |
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float tvdel1[MAXTORDEL], tvdel2[MAXTORDEL], tvdel3[MAXTORDEL];
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| 38 |
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int phasedel1[MAXTORDEL], phasedel2[MAXTORDEL], phasedel3[MAXTORDEL];
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| 39 |
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} torkn1;
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| 40 |
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| 41 |
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EXTERN struct t_torknp {
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| 42 |
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int npitor;
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| 43 |
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char kp[MAXPITORCONST][13];
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| 44 |
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int ph1[MAXPITORCONST], ph2[MAXPITORCONST], ph3[MAXPITORCONST];
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| 45 |
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float tv1[MAXPITORCONST], tv2[MAXPITORCONST], tv3[MAXPITORCONST];
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| 46 |
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} torknp;
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| 48 |
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EXTERN int Missing_constants;
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| 50 |
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void ktorsion()
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{
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int i, j, ierr, itor, ii, ki, k;
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| 53 |
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int ia, ib, ic, id;
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| 54 |
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int ita, itb, itc, itd;
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| 55 |
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int cl_a, cl_b, cl_c, cl_d;
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| 56 |
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int use_ring4, use_ring5;
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| 57 |
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long int mask;
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| 58 |
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char izero[4];
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| 59 |
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char pa[4],pb[4],pc[4],pd[4],pt[13], kv1[13];
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| 60 |
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char k1[13], k2[13], k3[13], k4[13], k5[13], k6[13], k7[13], k8[13], k9[13], k10[13],
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| 61 |
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k11[13], k12[13], k13[13], k14[13], k15[13];
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float v1, v2, v3, rangle;
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mask = (1L << 0);
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itor = 0;
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use_ring4 = FALSE;
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| 67 |
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if (rings.nring4 > 0 && torkn1.ntor4 > 0)
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| 68 |
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use_ring4 = TRUE;
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| 69 |
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| 70 |
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use_ring5 = FALSE;
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| 71 |
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if (rings.nring5 > 0 && torkn1.ntor5 > 0)
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| 72 |
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use_ring5 = TRUE;
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| 73 |
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| 74 |
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for (i=0; i < torsions.ntor; i++)
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{
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ia = torsions.i14[i][0];
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| 77 |
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ib = torsions.i14[i][1];
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| 78 |
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ic = torsions.i14[i][2];
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| 79 |
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id = torsions.i14[i][3];
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| 80 |
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| 81 |
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ita = atom[ia].type;
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| 82 |
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itb = atom[ib].type;
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| 83 |
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itc = atom[ic].type;
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| 84 |
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itd = atom[id].type;
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| 85 |
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| 86 |
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cl_a = atom[ia].tclass;
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| 87 |
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cl_b = atom[ib].tclass;
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| 88 |
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cl_c = atom[ic].tclass;
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| 89 |
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cl_d = atom[id].tclass;
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| 90 |
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| 91 |
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if (field.type == MMX)
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| 92 |
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{
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| 93 |
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if (ita == 40)
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| 94 |
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ita = 2;
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| 95 |
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if (itb == 40)
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itb = 2;
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| 97 |
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if (itc == 40)
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itc = 2;
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| 99 |
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if (itd == 40)
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| 100 |
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itd = 2;
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| 101 |
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| 102 |
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if (ita == 56 && itb == 56 && itc == 56 && itd == 56)
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| 103 |
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{
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ita = 1; itb = 1; itc = 1; itd = 1;
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| 105 |
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}
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| 106 |
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}
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| 107 |
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numeral(ita,pa,3);
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| 108 |
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numeral(itb,pb,3);
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| 109 |
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numeral(itc,pc,3);
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| 110 |
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numeral(itd,pd,3);
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| 111 |
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| 112 |
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if (itb < itc )
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| 113 |
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four(pa,pb, pc, pd, pt);
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| 114 |
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else if (itb > itc)
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| 115 |
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four(pd,pc, pb, pa, pt);
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| 116 |
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else if (ita < itd)
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| 117 |
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four(pa,pb, pc, pd, pt);
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| 118 |
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else
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| 119 |
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four(pd,pc, pb, pa, pt);
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| 120 |
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strcpy(izero," 0");
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| 121 |
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| 122 |
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if (field.type == MMFF94)
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| 123 |
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{
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| 124 |
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| 125 |
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numeral(atom_k.tclass1[ita],pa,3);
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| 126 |
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numeral(atom_k.tclass[itb],pb,3);
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| 127 |
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numeral(atom_k.tclass[itc],pc,3);
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| 128 |
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numeral(atom_k.tclass1[itd],pd,3);
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| 129 |
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| 130 |
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| 131 |
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if (atom_k.tclass[itb] < atom_k.tclass[itc] )
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| 132 |
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{
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| 133 |
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four(pa, pb, pc, izero,k2);
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| 134 |
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four(izero ,pb, pc, pd,k3);
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| 135 |
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} else if (atom_k.tclass[itb] > atom_k.tclass[itc])
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| 136 |
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{
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| 137 |
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four(izero,pc, pb, pa, k2);
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| 138 |
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four(pd,pc, pb, izero, k3);
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| 139 |
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} else if (atom_k.tclass1[ita] < atom_k.tclass1[itd])
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| 140 |
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{
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| 141 |
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four(pa,pb, pc, izero, k2);
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| 142 |
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four(izero,pb, pc, pd, k3);
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| 143 |
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} else
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| 144 |
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{
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| 145 |
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four(izero,pc, pb, pa, k2);
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| 146 |
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four(pd,pc, pb, izero, k3);
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| 147 |
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}
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| 148 |
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} else
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| 149 |
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{
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| 150 |
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four( izero, pc, pb, pa, k1 );
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| 151 |
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four( pd, pc, pb, izero, k2 );
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| 152 |
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four( izero, pb, pc, pd, k3 );
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| 153 |
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}
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| 154 |
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| 155 |
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numeral(ita,pa,3);
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| 156 |
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numeral(itb,pb,3);
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| 157 |
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numeral(itc,pc,3);
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| 158 |
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numeral(itd,pd,3);
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| 159 |
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| 160 |
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four( pa, pb, pc, izero, k4 );
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| 161 |
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four( izero, pc, pb, izero, k5 );
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| 162 |
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four( izero, pb, pc, izero, k6 );
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| 163 |
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four( pd, pc, izero, izero, k7 );
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| 164 |
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four( izero, izero, pc,pd, k8 );
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| 165 |
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| 166 |
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four( izero, izero, pb, pa, k9 );
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| 167 |
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four( pa, pb, izero, izero, k10 );
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| 168 |
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four( izero, izero, pc, izero, k11 );
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| 169 |
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four( izero, pc, izero, izero, k12 );
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| 170 |
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four( izero, izero, pb, izero, k13 );
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| 171 |
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four( izero, pb, izero, izero, k14 );
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| 172 |
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| 173 |
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numeral(cl_a,pa,3);
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| 174 |
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numeral(cl_b,pb,3);
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| 175 |
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numeral(cl_c,pc,3);
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| 176 |
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numeral(cl_d,pd,3);
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| 177 |
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if (itb < itc )
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| 178 |
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four(pa,pb, pc, pd, k15);
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| 179 |
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else if (itb > itc)
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| 180 |
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four(pd,pc, pb, pa, k15);
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| 181 |
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else if (ita < itd)
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| 182 |
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four(pa,pb, pc, pd, k15);
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| 183 |
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else
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| 184 |
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four(pd,pc, pb, pa, k15);
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| 185 |
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| 186 |
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ierr = FALSE;
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| 187 |
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// check for four membered rings
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| 188 |
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if ( isbond(ia,id) )
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| 189 |
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{
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| 190 |
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for(j=0; j < torkn1.ntor4; j++)
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| 191 |
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{
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| 192 |
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strcpy(kv1,torkn1.kv4[j]);
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| 193 |
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if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 ||
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| 194 |
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strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 ||
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| 195 |
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strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 ||
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| 196 |
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strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 )
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| 197 |
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{
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| 198 |
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torsions.v1[i] = torkn1.tv41[j];
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| 199 |
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torsions.ph1[i] = torkn1.phase41[j];
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| 200 |
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torsions.v2[i] = torkn1.tv42[j];
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| 201 |
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torsions.ph2[i] = torkn1.phase42[j];
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| 202 |
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torsions.v3[i] = torkn1.tv43[j];
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| 203 |
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torsions.ph3[i] = torkn1.phase43[j];
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| 204 |
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ierr = TRUE;
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| 205 |
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goto L_10;
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| 206 |
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}
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| 207 |
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}
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| 208 |
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}
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| 209 |
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// delocalized torsions
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| 210 |
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if ( is_delocalbond(ib,ic) )
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| 211 |
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{
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| 212 |
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for(j=0; j < torkn1.ntordel; j++)
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| 213 |
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{
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| 214 |
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strcpy(kv1,torkn1.kvdel[j]);
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| 215 |
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if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 ||
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| 216 |
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strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 ||
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| 217 |
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strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 ||
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| 218 |
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strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 )
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| 219 |
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{
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| 220 |
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torsions.v1[i] = torkn1.tvdel1[j];
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| 221 |
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torsions.ph1[i] = torkn1.phasedel1[j];
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| 222 |
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torsions.v2[i] = torkn1.tvdel2[j];
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| 223 |
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torsions.ph2[i] = torkn1.phasedel2[j];
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| 224 |
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torsions.v3[i] = torkn1.tvdel3[j];
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| 225 |
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torsions.ph3[i] = torkn1.phasedel3[j];
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| 226 |
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ierr = TRUE;
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| 227 |
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goto L_10;
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| 228 |
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}
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| 229 |
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}
|
| 230 |
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}
|
| 231 |
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// check for five membered rings
|
| 232 |
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if (is_ring54(ia,ib,ic,id) )
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| 233 |
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{
|
| 234 |
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for(j=0; j < torkn1.ntor5; j++)
|
| 235 |
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{
|
| 236 |
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strcpy(kv1,torkn1.kv5[j]);
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| 237 |
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if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 ||
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| 238 |
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strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 ||
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| 239 |
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strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 ||
|
| 240 |
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strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 )
|
| 241 |
|
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{
|
| 242 |
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torsions.v1[i] = torkn1.tv51[j];
|
| 243 |
|
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torsions.ph1[i] = torkn1.phase51[j];
|
| 244 |
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torsions.v2[i] = torkn1.tv52[j];
|
| 245 |
|
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torsions.ph2[i] = torkn1.phase52[j];
|
| 246 |
|
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torsions.v3[i] = torkn1.tv53[j];
|
| 247 |
|
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torsions.ph3[i] = torkn1.phase53[j];
|
| 248 |
|
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ierr = TRUE;
|
| 249 |
|
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goto L_10;
|
| 250 |
|
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}
|
| 251 |
|
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}
|
| 252 |
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}
|
| 253 |
|
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// check regular parameters
|
| 254 |
|
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if (field.type == MMFF94)
|
| 255 |
|
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{
|
| 256 |
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for(j=0; j < torkn1.ntor; j++) // specific constants
|
| 257 |
|
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{
|
| 258 |
|
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strcpy(kv1,torkn1.kv[j]);
|
| 259 |
|
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if (strcmp(pt,kv1) == 0)
|
| 260 |
|
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{
|
| 261 |
|
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torsions.v1[i] = torkn1.tv1[j];
|
| 262 |
|
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torsions.ph1[i] = torkn1.phase1[j];
|
| 263 |
|
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torsions.v2[i] = torkn1.tv2[j];
|
| 264 |
|
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torsions.ph2[i] = torkn1.phase2[j];
|
| 265 |
|
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torsions.v3[i] = torkn1.tv3[j];
|
| 266 |
|
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torsions.ph3[i] = torkn1.phase3[j];
|
| 267 |
|
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torsions.v4[i] = torkn1.tv4[j];
|
| 268 |
|
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torsions.ph4[i] = torkn1.phase4[j];
|
| 269 |
|
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torsions.v5[i] = torkn1.tv5[j];
|
| 270 |
|
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torsions.ph5[i] = torkn1.phase5[j];
|
| 271 |
|
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torsions.v6[i] = torkn1.tv6[j];
|
| 272 |
|
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torsions.ph6[i] = torkn1.phase6[j];
|
| 273 |
|
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goto L_10;
|
| 274 |
|
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}
|
| 275 |
|
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}
|
| 276 |
|
|
for(j=0; j < torkn1.ntor; j++) // class 2
|
| 277 |
|
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{
|
| 278 |
|
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strcpy(kv1,torkn1.kv[j]);
|
| 279 |
|
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if (strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 )
|
| 280 |
|
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{
|
| 281 |
|
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torsions.v1[i] = torkn1.tv1[j];
|
| 282 |
|
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torsions.ph1[i] = torkn1.phase1[j];
|
| 283 |
|
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torsions.v2[i] = torkn1.tv2[j];
|
| 284 |
|
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torsions.ph2[i] = torkn1.phase2[j];
|
| 285 |
|
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torsions.v3[i] = torkn1.tv3[j];
|
| 286 |
|
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torsions.ph3[i] = torkn1.phase3[j];
|
| 287 |
|
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torsions.v4[i] = torkn1.tv4[j];
|
| 288 |
|
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torsions.ph4[i] = torkn1.phase4[j];
|
| 289 |
|
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torsions.v5[i] = torkn1.tv5[j];
|
| 290 |
|
|
torsions.ph5[i] = torkn1.phase5[j];
|
| 291 |
|
|
torsions.v6[i] = torkn1.tv6[j];
|
| 292 |
|
|
torsions.ph6[i] = torkn1.phase6[j];
|
| 293 |
|
|
goto L_10;
|
| 294 |
|
|
}
|
| 295 |
|
|
}
|
| 296 |
|
|
for(j=0; j < torkn1.ntor; j++) // wild cards
|
| 297 |
|
|
{
|
| 298 |
|
|
strcpy(kv1,torkn1.kv[j]);
|
| 299 |
|
|
if (strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 || strcmp(k8,kv1) == 0 )
|
| 300 |
|
|
{
|
| 301 |
|
|
torsions.v1[i] = torkn1.tv1[j];
|
| 302 |
|
|
torsions.ph1[i] = torkn1.phase1[j];
|
| 303 |
|
|
torsions.v2[i] = torkn1.tv2[j];
|
| 304 |
|
|
torsions.ph2[i] = torkn1.phase2[j];
|
| 305 |
|
|
torsions.v3[i] = torkn1.tv3[j];
|
| 306 |
|
|
torsions.ph3[i] = torkn1.phase3[j];
|
| 307 |
|
|
torsions.v4[i] = torkn1.tv4[j];
|
| 308 |
|
|
torsions.ph4[i] = torkn1.phase4[j];
|
| 309 |
|
|
torsions.v5[i] = torkn1.tv5[j];
|
| 310 |
|
|
torsions.ph5[i] = torkn1.phase5[j];
|
| 311 |
|
|
torsions.v6[i] = torkn1.tv6[j];
|
| 312 |
|
|
torsions.ph6[i] = torkn1.phase6[j];
|
| 313 |
|
|
goto L_10;
|
| 314 |
|
|
}
|
| 315 |
|
|
}
|
| 316 |
|
|
}
|
| 317 |
|
|
// check regular specific parameters
|
| 318 |
|
|
for(j=0; j < torkn1.ntor; j++)
|
| 319 |
|
|
{
|
| 320 |
|
|
strcpy(kv1,torkn1.kv[j]);
|
| 321 |
|
|
if (strcmp(pt,kv1) == 0)
|
| 322 |
|
|
{
|
| 323 |
|
|
torsions.v1[i] = torkn1.tv1[j];
|
| 324 |
|
|
torsions.ph1[i] = torkn1.phase1[j];
|
| 325 |
|
|
torsions.v2[i] = torkn1.tv2[j];
|
| 326 |
|
|
torsions.ph2[i] = torkn1.phase2[j];
|
| 327 |
|
|
torsions.v3[i] = torkn1.tv3[j];
|
| 328 |
|
|
torsions.ph3[i] = torkn1.phase3[j];
|
| 329 |
|
|
torsions.v4[i] = torkn1.tv4[j];
|
| 330 |
|
|
torsions.ph4[i] = torkn1.phase4[j];
|
| 331 |
|
|
torsions.v5[i] = torkn1.tv5[j];
|
| 332 |
|
|
torsions.ph5[i] = torkn1.phase5[j];
|
| 333 |
|
|
torsions.v6[i] = torkn1.tv6[j];
|
| 334 |
|
|
torsions.ph6[i] = torkn1.phase6[j];
|
| 335 |
|
|
// check for pi torsions = mm3 does not define pitorsion parameter so we need to pick it up here
|
| 336 |
|
|
if (itb == 2 && itc == 2 && field.type == MMX)
|
| 337 |
|
|
{
|
| 338 |
|
|
for (k=0; k < MAXIAT; k++)
|
| 339 |
|
|
{
|
| 340 |
|
|
if (atom[ib].iat[k] == ic)
|
| 341 |
|
|
{
|
| 342 |
|
|
if (atom[ib].bo[k] == 1 && is_delocalbond(ib,ic) )
|
| 343 |
|
|
{
|
| 344 |
|
|
torsions.v1[i] = 0.5;
|
| 345 |
|
|
torsions.v2[i] = 1.0;
|
| 346 |
|
|
torsions.v3[i] = 0.0;
|
| 347 |
|
|
ierr = TRUE;
|
| 348 |
|
|
goto L_10;
|
| 349 |
|
|
break;
|
| 350 |
|
|
}
|
| 351 |
|
|
}
|
| 352 |
|
|
}
|
| 353 |
|
|
}
|
| 354 |
|
|
goto L_10;
|
| 355 |
|
|
break;
|
| 356 |
|
|
}
|
| 357 |
|
|
}
|
| 358 |
|
|
// check regular generalized parameters
|
| 359 |
|
|
for(j=0; j < torkn1.ntor; j++)
|
| 360 |
|
|
{
|
| 361 |
|
|
strcpy(kv1,torkn1.kv[j]);
|
| 362 |
|
|
if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 ||
|
| 363 |
|
|
strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 ||
|
| 364 |
|
|
strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 ||
|
| 365 |
|
|
strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 || strcmp(k15,kv1) == 0)
|
| 366 |
|
|
{
|
| 367 |
|
|
torsions.v1[i] = torkn1.tv1[j];
|
| 368 |
|
|
torsions.ph1[i] = torkn1.phase1[j];
|
| 369 |
|
|
torsions.v2[i] = torkn1.tv2[j];
|
| 370 |
|
|
torsions.ph2[i] = torkn1.phase2[j];
|
| 371 |
|
|
torsions.v3[i] = torkn1.tv3[j];
|
| 372 |
|
|
torsions.ph3[i] = torkn1.phase3[j];
|
| 373 |
|
|
torsions.v4[i] = torkn1.tv4[j];
|
| 374 |
|
|
torsions.ph4[i] = torkn1.phase4[j];
|
| 375 |
|
|
torsions.v5[i] = torkn1.tv5[j];
|
| 376 |
|
|
torsions.ph5[i] = torkn1.phase5[j];
|
| 377 |
|
|
torsions.v6[i] = torkn1.tv6[j];
|
| 378 |
|
|
torsions.ph6[i] = torkn1.phase6[j];
|
| 379 |
|
|
// check for pi torsions = mm3 does not define pitorsion parameter so we need to pick it up here
|
| 380 |
|
|
if (itb == 2 && itc == 2 && field.type == MMX)
|
| 381 |
|
|
{
|
| 382 |
|
|
for (k=0; k < MAXIAT; k++)
|
| 383 |
|
|
{
|
| 384 |
|
|
if (atom[ib].iat[k] == ic)
|
| 385 |
|
|
{
|
| 386 |
|
|
if (atom[ib].bo[k] == 1 && is_delocalbond(ib,ic) )
|
| 387 |
|
|
{
|
| 388 |
|
|
torsions.v1[i] = 0.5;
|
| 389 |
|
|
torsions.v2[i] = 1.0;
|
| 390 |
|
|
torsions.v3[i] = 0.0;
|
| 391 |
|
|
ierr = TRUE;
|
| 392 |
|
|
goto L_10;
|
| 393 |
|
|
break;
|
| 394 |
|
|
}
|
| 395 |
|
|
}
|
| 396 |
|
|
}
|
| 397 |
|
|
}
|
| 398 |
|
|
goto L_10;
|
| 399 |
|
|
break;
|
| 400 |
|
|
}
|
| 401 |
|
|
}
|
| 402 |
|
|
// missing parameters
|
| 403 |
|
|
if (ierr == FALSE)
|
| 404 |
|
|
{
|
| 405 |
|
|
// Missing_constants = TRUE;
|
| 406 |
|
|
fprintf(pcmlogfile,"Torsion constants missing: angle: %d %d %d %d types: %d %d %d %d\n",ia,ib,ic,id,
|
| 407 |
|
|
ita, itb, itc, itd);
|
| 408 |
|
|
}
|
| 409 |
|
|
L_10:
|
| 410 |
|
|
continue;
|
| 411 |
|
|
}
|
| 412 |
|
|
|
| 413 |
|
|
if (allene.nallene > 0)
|
| 414 |
|
|
{
|
| 415 |
|
|
for (i = 0; i < allene.nallene; i++)
|
| 416 |
|
|
{
|
| 417 |
|
|
torsions.v1[allene.ntor[i]] = 0;
|
| 418 |
|
|
torsions.v2[allene.ntor[i]] = -11.5;
|
| 419 |
|
|
torsions.v3[allene.ntor[i]] = 0;
|
| 420 |
|
|
}
|
| 421 |
|
|
}
|
| 422 |
|
|
}
|
| 423 |
|
|
/* -------------------------------------------- */
|
| 424 |
|
|
void four(char *pa, char *pb, char *pc, char *pd, char *pt)
|
| 425 |
|
|
{
|
| 426 |
|
|
strcpy(pt,pa);
|
| 427 |
|
|
strcat(pt,pb);
|
| 428 |
|
|
strcat(pt,pc);
|
| 429 |
|
|
strcat(pt,pd);
|
| 430 |
|
|
}
|
