| 1 |
tjod |
3 |
#define EXTERN extern |
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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "torsions.h" |
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#include "rings.h" |
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#include "field.h" |
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#include "atom_k.h" |
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#include "fix.h" |
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int isbond(int,int); |
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int is_delocalbond(int,int); |
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void numeral(int,char *,int); |
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void angle(int,int,int,float *); |
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void four(char *,char *,char *,char *, char *); |
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int is_ring42(int,int); |
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int is_ring54(int, int, int, int); |
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void message_alert(char *, char *); |
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void transomeg(float *, float *, float *, int *, int *, char *, char *, char *, char *, |
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char *, char *, char *, char *, char *, char *, char *); |
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EXTERN struct t_allene { |
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int nallene, ntor[10]; |
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} allene; |
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EXTERN struct t_torkn1 { |
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int use_tor4, use_tor5; |
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int ntor, ntor4, ntor5, ntordel, torindex[MAXTORDEL]; |
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char kv[MAXTORCONST][13], kv4[MAXTOR4CONST][13], kv5[MAXTOR5CONST][13]; |
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char kvdel[MAXTORDEL][13]; |
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float tv1[MAXTORCONST], tv2[MAXTORCONST], tv3[MAXTORCONST]; |
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float tv4[MAXTORCONST], tv5[MAXTORCONST], tv6[MAXTORCONST]; |
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int phase1[MAXTORCONST], phase2[MAXTORCONST], phase3[MAXTORCONST]; |
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int phase4[MAXTORCONST], phase5[MAXTORCONST], phase6[MAXTORCONST]; |
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float tv41[MAXTOR4CONST], tv42[MAXTOR4CONST], tv43[MAXTOR4CONST]; |
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int phase41[MAXTOR4CONST], phase42[MAXTOR4CONST], phase43[MAXTOR4CONST]; |
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float tv51[MAXTOR5CONST], tv52[MAXTOR5CONST], tv53[MAXTOR5CONST]; |
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int phase51[MAXTOR5CONST], phase52[MAXTOR5CONST], phase53[MAXTOR5CONST]; |
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float tvdel1[MAXTORDEL], tvdel2[MAXTORDEL], tvdel3[MAXTORDEL]; |
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int phasedel1[MAXTORDEL], phasedel2[MAXTORDEL], phasedel3[MAXTORDEL]; |
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} torkn1; |
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EXTERN struct t_torknp { |
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int npitor; |
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char kp[MAXPITORCONST][13]; |
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int ph1[MAXPITORCONST], ph2[MAXPITORCONST], ph3[MAXPITORCONST]; |
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float tv1[MAXPITORCONST], tv2[MAXPITORCONST], tv3[MAXPITORCONST]; |
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} torknp; |
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EXTERN struct t_ts_bondorder { |
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float fbnd[15]; |
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} ts_bondorder; |
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EXTERN struct t_high_coord { |
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int ncoord, i13[400][3]; |
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} high_coord; |
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EXTERN int Missing_constants; |
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//EXTERN FILE *errfile; |
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void ktorsion() |
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{ |
| 64 |
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int i, j, ierr, itor, ii, ki, k; |
| 65 |
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int ia, ib, ic, id; |
| 66 |
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int ita, itb, itc, itd; |
| 67 |
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int cl_a, cl_b, cl_c, cl_d; |
| 68 |
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int use_ring4, use_ring5; |
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long int mask; |
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char izero[4]; |
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char pa[4],pb[4],pc[4],pd[4],pt[13], kv1[13]; |
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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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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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if (rings.nring4 > 0 && torkn1.ntor4 > 0) |
| 80 |
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use_ring4 = TRUE; |
| 81 |
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| 82 |
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use_ring5 = FALSE; |
| 83 |
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if (rings.nring5 > 0 && torkn1.ntor5 > 0) |
| 84 |
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use_ring5 = TRUE; |
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| 86 |
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for (i=0; i < torsions.ntor; i++) |
| 87 |
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{ |
| 88 |
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ia = torsions.i14[i][0]; |
| 89 |
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ib = torsions.i14[i][1]; |
| 90 |
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ic = torsions.i14[i][2]; |
| 91 |
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id = torsions.i14[i][3]; |
| 92 |
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| 93 |
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ita = atom[ia].type; |
| 94 |
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itb = atom[ib].type; |
| 95 |
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itc = atom[ic].type; |
| 96 |
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itd = atom[id].type; |
| 97 |
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| 98 |
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cl_a = atom[ia].tclass; |
| 99 |
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cl_b = atom[ib].tclass; |
| 100 |
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cl_c = atom[ic].tclass; |
| 101 |
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cl_d = atom[id].tclass; |
| 102 |
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| 103 |
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if (field.type == MMX) |
| 104 |
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{ |
| 105 |
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if (ita == 40) |
| 106 |
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ita = 2; |
| 107 |
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if (itb == 40) |
| 108 |
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itb = 2; |
| 109 |
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if (itc == 40) |
| 110 |
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itc = 2; |
| 111 |
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if (itd == 40) |
| 112 |
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itd = 2; |
| 113 |
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| 114 |
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if (ita == 56 && itb == 56 && itc == 56 && itd == 56) |
| 115 |
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{ |
| 116 |
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ita = 1; itb = 1; itc = 1; itd = 1; |
| 117 |
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} |
| 118 |
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} |
| 119 |
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numeral(ita,pa,3); |
| 120 |
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numeral(itb,pb,3); |
| 121 |
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numeral(itc,pc,3); |
| 122 |
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numeral(itd,pd,3); |
| 123 |
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| 124 |
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if (itb < itc ) |
| 125 |
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four(pa,pb, pc, pd, pt); |
| 126 |
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else if (itb > itc) |
| 127 |
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four(pd,pc, pb, pa, pt); |
| 128 |
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else if (ita < itd) |
| 129 |
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four(pa,pb, pc, pd, pt); |
| 130 |
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else |
| 131 |
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four(pd,pc, pb, pa, pt); |
| 132 |
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strcpy(izero," 0"); |
| 133 |
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| 134 |
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if (field.type == MMFF94) |
| 135 |
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{ |
| 136 |
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| 137 |
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numeral(atom_k.tclass1[ita],pa,3); |
| 138 |
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numeral(atom_k.tclass[itb],pb,3); |
| 139 |
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numeral(atom_k.tclass[itc],pc,3); |
| 140 |
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numeral(atom_k.tclass1[itd],pd,3); |
| 141 |
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| 142 |
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| 143 |
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if (atom_k.tclass[itb] < atom_k.tclass[itc] ) |
| 144 |
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{ |
| 145 |
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four(pa, pb, pc, izero,k2); |
| 146 |
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four(izero ,pb, pc, pd,k3); |
| 147 |
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} else if (atom_k.tclass[itb] > atom_k.tclass[itc]) |
| 148 |
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{ |
| 149 |
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four(izero,pc, pb, pa, k2); |
| 150 |
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four(pd,pc, pb, izero, k3); |
| 151 |
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} else if (atom_k.tclass1[ita] < atom_k.tclass1[itd]) |
| 152 |
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{ |
| 153 |
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four(pa,pb, pc, izero, k2); |
| 154 |
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four(izero,pb, pc, pd, k3); |
| 155 |
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} else |
| 156 |
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{ |
| 157 |
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four(izero,pc, pb, pa, k2); |
| 158 |
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four(pd,pc, pb, izero, k3); |
| 159 |
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} |
| 160 |
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} else |
| 161 |
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{ |
| 162 |
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four( izero, pc, pb, pa, k1 ); |
| 163 |
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four( pd, pc, pb, izero, k2 ); |
| 164 |
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four( izero, pb, pc, pd, k3 ); |
| 165 |
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} |
| 166 |
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| 167 |
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numeral(ita,pa,3); |
| 168 |
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numeral(itb,pb,3); |
| 169 |
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numeral(itc,pc,3); |
| 170 |
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numeral(itd,pd,3); |
| 171 |
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| 172 |
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four( pa, pb, pc, izero, k4 ); |
| 173 |
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four( izero, pc, pb, izero, k5 ); |
| 174 |
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four( izero, pb, pc, izero, k6 ); |
| 175 |
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four( pd, pc, izero, izero, k7 ); |
| 176 |
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four( izero, izero, pc,pd, k8 ); |
| 177 |
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| 178 |
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four( izero, izero, pb, pa, k9 ); |
| 179 |
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four( pa, pb, izero, izero, k10 ); |
| 180 |
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four( izero, izero, pc, izero, k11 ); |
| 181 |
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four( izero, pc, izero, izero, k12 ); |
| 182 |
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four( izero, izero, pb, izero, k13 ); |
| 183 |
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four( izero, pb, izero, izero, k14 ); |
| 184 |
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| 185 |
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numeral(cl_a,pa,3); |
| 186 |
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numeral(cl_b,pb,3); |
| 187 |
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numeral(cl_c,pc,3); |
| 188 |
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numeral(cl_d,pd,3); |
| 189 |
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if (itb < itc ) |
| 190 |
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four(pa,pb, pc, pd, k15); |
| 191 |
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else if (itb > itc) |
| 192 |
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four(pd,pc, pb, pa, k15); |
| 193 |
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else if (ita < itd) |
| 194 |
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four(pa,pb, pc, pd, k15); |
| 195 |
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else |
| 196 |
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four(pd,pc, pb, pa, k15); |
| 197 |
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| 198 |
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ierr = FALSE; |
| 199 |
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// check for linear angles in high coordinate atoms |
| 200 |
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if (high_coord.ncoord > 0) |
| 201 |
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{ |
| 202 |
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for (k = 0; k < high_coord.ncoord; k++) |
| 203 |
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{ |
| 204 |
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if (high_coord.i13[k][1] == ib) // high coordinate atom in center |
| 205 |
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{ |
| 206 |
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if (high_coord.i13[k][0] == ia && high_coord.i13[k][2] == ic) |
| 207 |
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{ |
| 208 |
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angle(ia,ib,ic,&rangle); |
| 209 |
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if (rangle > 175 || rangle < -175) |
| 210 |
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{ |
| 211 |
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torsions.v1[i] = 0.0; |
| 212 |
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torsions.v2[i] = 0.0; |
| 213 |
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torsions.v3[i] = 0.0; |
| 214 |
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ierr = TRUE; |
| 215 |
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goto L_10; |
| 216 |
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} |
| 217 |
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} else if (high_coord.i13[k][2] == ia && high_coord.i13[k][0] == ic) |
| 218 |
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{ |
| 219 |
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angle(ia,ib,ic,&rangle); |
| 220 |
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if (rangle > 175 || rangle < -175) |
| 221 |
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{ |
| 222 |
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torsions.v1[i] = 0.0; |
| 223 |
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torsions.v2[i] = 0.0; |
| 224 |
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torsions.v3[i] = 0.0; |
| 225 |
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ierr = TRUE; |
| 226 |
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goto L_10; |
| 227 |
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} |
| 228 |
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} |
| 229 |
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} else if ( high_coord.i13[k][1] == ic) |
| 230 |
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{ |
| 231 |
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if (high_coord.i13[k][0] == ib && high_coord.i13[k][2] == id) |
| 232 |
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{ |
| 233 |
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angle(ib,ic,id,&rangle); |
| 234 |
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if (rangle > 175 || rangle < -175) |
| 235 |
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{ |
| 236 |
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torsions.v1[i] = 0.0; |
| 237 |
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torsions.v2[i] = 0.0; |
| 238 |
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torsions.v3[i] = 0.0; |
| 239 |
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ierr = TRUE; |
| 240 |
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goto L_10; |
| 241 |
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} |
| 242 |
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} else if (high_coord.i13[k][2] == ib&& high_coord.i13[k][0] == id) |
| 243 |
|
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{ |
| 244 |
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angle(ib,ic,id,&rangle); |
| 245 |
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if (rangle > 175 || rangle < -175) |
| 246 |
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{ |
| 247 |
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torsions.v1[i] = 0.0; |
| 248 |
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torsions.v2[i] = 0.0; |
| 249 |
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torsions.v3[i] = 0.0; |
| 250 |
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ierr = TRUE; |
| 251 |
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goto L_10; |
| 252 |
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} |
| 253 |
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} |
| 254 |
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} |
| 255 |
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} |
| 256 |
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} |
| 257 |
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| 258 |
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// check for four membered rings |
| 259 |
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if ( isbond(ia,id) ) |
| 260 |
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{ |
| 261 |
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for(j=0; j < torkn1.ntor4; j++) |
| 262 |
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{ |
| 263 |
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strcpy(kv1,torkn1.kv4[j]); |
| 264 |
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if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 || |
| 265 |
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strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 || |
| 266 |
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strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 || |
| 267 |
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strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 ) |
| 268 |
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{ |
| 269 |
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torsions.v1[i] = torkn1.tv41[j]; |
| 270 |
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torsions.ph1[i] = torkn1.phase41[j]; |
| 271 |
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torsions.v2[i] = torkn1.tv42[j]; |
| 272 |
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torsions.ph2[i] = torkn1.phase42[j]; |
| 273 |
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torsions.v3[i] = torkn1.tv43[j]; |
| 274 |
|
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torsions.ph3[i] = torkn1.phase43[j]; |
| 275 |
|
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ierr = TRUE; |
| 276 |
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goto L_10; |
| 277 |
|
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} |
| 278 |
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} |
| 279 |
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} |
| 280 |
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// delocalized torsions |
| 281 |
|
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if ( is_delocalbond(ib,ic) ) |
| 282 |
|
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{ |
| 283 |
|
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for(j=0; j < torkn1.ntordel; j++) |
| 284 |
|
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{ |
| 285 |
|
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strcpy(kv1,torkn1.kvdel[j]); |
| 286 |
|
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if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 || |
| 287 |
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strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 || |
| 288 |
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strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 || |
| 289 |
|
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strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 ) |
| 290 |
|
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{ |
| 291 |
|
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torsions.v1[i] = torkn1.tvdel1[j]; |
| 292 |
|
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torsions.ph1[i] = torkn1.phasedel1[j]; |
| 293 |
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torsions.v2[i] = torkn1.tvdel2[j]; |
| 294 |
|
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torsions.ph2[i] = torkn1.phasedel2[j]; |
| 295 |
|
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torsions.v3[i] = torkn1.tvdel3[j]; |
| 296 |
|
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torsions.ph3[i] = torkn1.phasedel3[j]; |
| 297 |
|
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ierr = TRUE; |
| 298 |
|
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goto L_10; |
| 299 |
|
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} |
| 300 |
|
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} |
| 301 |
|
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} |
| 302 |
|
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// check for five membered rings |
| 303 |
|
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if (is_ring54(ia,ib,ic,id) ) |
| 304 |
|
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{ |
| 305 |
|
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for(j=0; j < torkn1.ntor5; j++) |
| 306 |
|
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{ |
| 307 |
|
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strcpy(kv1,torkn1.kv5[j]); |
| 308 |
|
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if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 || |
| 309 |
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strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 || |
| 310 |
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strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 || |
| 311 |
|
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strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 ) |
| 312 |
|
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{ |
| 313 |
|
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torsions.v1[i] = torkn1.tv51[j]; |
| 314 |
|
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torsions.ph1[i] = torkn1.phase51[j]; |
| 315 |
|
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torsions.v2[i] = torkn1.tv52[j]; |
| 316 |
|
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torsions.ph2[i] = torkn1.phase52[j]; |
| 317 |
|
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torsions.v3[i] = torkn1.tv53[j]; |
| 318 |
|
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torsions.ph3[i] = torkn1.phase53[j]; |
| 319 |
|
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ierr = TRUE; |
| 320 |
|
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goto L_10; |
| 321 |
|
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} |
| 322 |
|
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} |
| 323 |
|
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} |
| 324 |
|
|
// check regular parameters |
| 325 |
|
|
if (field.type == MMFF94) |
| 326 |
|
|
{ |
| 327 |
|
|
for(j=0; j < torkn1.ntor; j++) // specific constants |
| 328 |
|
|
{ |
| 329 |
|
|
strcpy(kv1,torkn1.kv[j]); |
| 330 |
|
|
if (strcmp(pt,kv1) == 0) |
| 331 |
|
|
{ |
| 332 |
|
|
torsions.v1[i] = torkn1.tv1[j]; |
| 333 |
|
|
torsions.ph1[i] = torkn1.phase1[j]; |
| 334 |
|
|
torsions.v2[i] = torkn1.tv2[j]; |
| 335 |
|
|
torsions.ph2[i] = torkn1.phase2[j]; |
| 336 |
|
|
torsions.v3[i] = torkn1.tv3[j]; |
| 337 |
|
|
torsions.ph3[i] = torkn1.phase3[j]; |
| 338 |
|
|
torsions.v4[i] = torkn1.tv4[j]; |
| 339 |
|
|
torsions.ph4[i] = torkn1.phase4[j]; |
| 340 |
|
|
torsions.v5[i] = torkn1.tv5[j]; |
| 341 |
|
|
torsions.ph5[i] = torkn1.phase5[j]; |
| 342 |
|
|
torsions.v6[i] = torkn1.tv6[j]; |
| 343 |
|
|
torsions.ph6[i] = torkn1.phase6[j]; |
| 344 |
|
|
goto L_10; |
| 345 |
|
|
} |
| 346 |
|
|
} |
| 347 |
|
|
for(j=0; j < torkn1.ntor; j++) // class 2 |
| 348 |
|
|
{ |
| 349 |
|
|
strcpy(kv1,torkn1.kv[j]); |
| 350 |
|
|
if (strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 ) |
| 351 |
|
|
{ |
| 352 |
|
|
torsions.v1[i] = torkn1.tv1[j]; |
| 353 |
|
|
torsions.ph1[i] = torkn1.phase1[j]; |
| 354 |
|
|
torsions.v2[i] = torkn1.tv2[j]; |
| 355 |
|
|
torsions.ph2[i] = torkn1.phase2[j]; |
| 356 |
|
|
torsions.v3[i] = torkn1.tv3[j]; |
| 357 |
|
|
torsions.ph3[i] = torkn1.phase3[j]; |
| 358 |
|
|
torsions.v4[i] = torkn1.tv4[j]; |
| 359 |
|
|
torsions.ph4[i] = torkn1.phase4[j]; |
| 360 |
|
|
torsions.v5[i] = torkn1.tv5[j]; |
| 361 |
|
|
torsions.ph5[i] = torkn1.phase5[j]; |
| 362 |
|
|
torsions.v6[i] = torkn1.tv6[j]; |
| 363 |
|
|
torsions.ph6[i] = torkn1.phase6[j]; |
| 364 |
|
|
goto L_10; |
| 365 |
|
|
} |
| 366 |
|
|
} |
| 367 |
|
|
for(j=0; j < torkn1.ntor; j++) // wild cards |
| 368 |
|
|
{ |
| 369 |
|
|
strcpy(kv1,torkn1.kv[j]); |
| 370 |
|
|
if (strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 || strcmp(k8,kv1) == 0 ) |
| 371 |
|
|
{ |
| 372 |
|
|
torsions.v1[i] = torkn1.tv1[j]; |
| 373 |
|
|
torsions.ph1[i] = torkn1.phase1[j]; |
| 374 |
|
|
torsions.v2[i] = torkn1.tv2[j]; |
| 375 |
|
|
torsions.ph2[i] = torkn1.phase2[j]; |
| 376 |
|
|
torsions.v3[i] = torkn1.tv3[j]; |
| 377 |
|
|
torsions.ph3[i] = torkn1.phase3[j]; |
| 378 |
|
|
torsions.v4[i] = torkn1.tv4[j]; |
| 379 |
|
|
torsions.ph4[i] = torkn1.phase4[j]; |
| 380 |
|
|
torsions.v5[i] = torkn1.tv5[j]; |
| 381 |
|
|
torsions.ph5[i] = torkn1.phase5[j]; |
| 382 |
|
|
torsions.v6[i] = torkn1.tv6[j]; |
| 383 |
|
|
torsions.ph6[i] = torkn1.phase6[j]; |
| 384 |
|
|
goto L_10; |
| 385 |
|
|
} |
| 386 |
|
|
} |
| 387 |
|
|
} |
| 388 |
|
|
// check regular specific parameters |
| 389 |
|
|
for(j=0; j < torkn1.ntor; j++) |
| 390 |
|
|
{ |
| 391 |
|
|
strcpy(kv1,torkn1.kv[j]); |
| 392 |
|
|
if (strcmp(pt,kv1) == 0) |
| 393 |
|
|
{ |
| 394 |
|
|
torsions.v1[i] = torkn1.tv1[j]; |
| 395 |
|
|
torsions.ph1[i] = torkn1.phase1[j]; |
| 396 |
|
|
torsions.v2[i] = torkn1.tv2[j]; |
| 397 |
|
|
torsions.ph2[i] = torkn1.phase2[j]; |
| 398 |
|
|
torsions.v3[i] = torkn1.tv3[j]; |
| 399 |
|
|
torsions.ph3[i] = torkn1.phase3[j]; |
| 400 |
|
|
torsions.v4[i] = torkn1.tv4[j]; |
| 401 |
|
|
torsions.ph4[i] = torkn1.phase4[j]; |
| 402 |
|
|
torsions.v5[i] = torkn1.tv5[j]; |
| 403 |
|
|
torsions.ph5[i] = torkn1.phase5[j]; |
| 404 |
|
|
torsions.v6[i] = torkn1.tv6[j]; |
| 405 |
|
|
torsions.ph6[i] = torkn1.phase6[j]; |
| 406 |
|
|
goto L_10; |
| 407 |
|
|
break; |
| 408 |
|
|
} |
| 409 |
|
|
} |
| 410 |
|
|
// check regular generalized parameters |
| 411 |
|
|
for(j=0; j < torkn1.ntor; j++) |
| 412 |
|
|
{ |
| 413 |
|
|
strcpy(kv1,torkn1.kv[j]); |
| 414 |
|
|
if (strcmp(pt,kv1) == 0 || strcmp(k1,kv1) == 0 || strcmp(k2,kv1) == 0 || strcmp(k3,kv1) == 0 || |
| 415 |
|
|
strcmp(k4,kv1) == 0 || strcmp(k5,kv1) == 0 || strcmp(k6,kv1) == 0 || strcmp(k7,kv1) == 0 || |
| 416 |
|
|
strcmp(k8,kv1) == 0 || strcmp(k9,kv1) == 0 || strcmp(k10,kv1) == 0 || strcmp(k11,kv1) == 0 || |
| 417 |
|
|
strcmp(k12,kv1) == 0 || strcmp(k13,kv1) == 0 || strcmp(k14,kv1) == 0 || strcmp(k15,kv1) == 0) |
| 418 |
|
|
{ |
| 419 |
|
|
torsions.v1[i] = torkn1.tv1[j]; |
| 420 |
|
|
torsions.ph1[i] = torkn1.phase1[j]; |
| 421 |
|
|
torsions.v2[i] = torkn1.tv2[j]; |
| 422 |
|
|
torsions.ph2[i] = torkn1.phase2[j]; |
| 423 |
|
|
torsions.v3[i] = torkn1.tv3[j]; |
| 424 |
|
|
torsions.ph3[i] = torkn1.phase3[j]; |
| 425 |
|
|
torsions.v4[i] = torkn1.tv4[j]; |
| 426 |
|
|
torsions.ph4[i] = torkn1.phase4[j]; |
| 427 |
|
|
torsions.v5[i] = torkn1.tv5[j]; |
| 428 |
|
|
torsions.ph5[i] = torkn1.phase5[j]; |
| 429 |
|
|
torsions.v6[i] = torkn1.tv6[j]; |
| 430 |
|
|
torsions.ph6[i] = torkn1.phase6[j]; |
| 431 |
|
|
goto L_10; |
| 432 |
|
|
break; |
| 433 |
|
|
} |
| 434 |
|
|
} |
| 435 |
|
|
// missing parameters |
| 436 |
|
|
if (ierr == FALSE) |
| 437 |
|
|
{ |
| 438 |
|
|
// Missing_constants = TRUE; |
| 439 |
|
|
} |
| 440 |
|
|
L_10: |
| 441 |
|
|
continue; |
| 442 |
|
|
} |
| 443 |
|
|
|
| 444 |
|
|
if (allene.nallene > 0) |
| 445 |
|
|
{ |
| 446 |
|
|
for (i = 0; i < allene.nallene; i++) |
| 447 |
|
|
{ |
| 448 |
|
|
torsions.v1[allene.ntor[i]] = 0; |
| 449 |
|
|
torsions.v2[allene.ntor[i]] = -11.5; |
| 450 |
|
|
torsions.v3[allene.ntor[i]] = 0; |
| 451 |
|
|
} |
| 452 |
|
|
} |
| 453 |
|
|
} |
| 454 |
|
|
/* -------------------------------------------- */ |
| 455 |
|
|
void four(char *pa, char *pb, char *pc, char *pd, char *pt) |
| 456 |
|
|
{ |
| 457 |
|
|
strcpy(pt,pa); |
| 458 |
|
|
strcat(pt,pb); |
| 459 |
|
|
strcat(pt,pc); |
| 460 |
|
|
strcat(pt,pd); |
| 461 |
|
|
} |
