| 1 |
tjod |
3 |
#define EXTERN extern |
| 2 |
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#include "pcwin.h" |
| 3 |
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#include "pcmod.h" |
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| 5 |
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#include "angles.h" |
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#include "rings.h" |
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#include "field.h" |
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#include "bonds_ff.h" |
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#include "atom_k.h" |
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| 11 |
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int is_ring43(int, int, int); |
| 12 |
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int is_ring53(int, int, int); |
| 13 |
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int is_ring63(int, int, int); |
| 14 |
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int is_delocalbond(int, int); |
| 15 |
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int is_TS(int, int, int); |
| 16 |
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int isbond(int,int); |
| 17 |
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int find_bond(int,int); |
| 18 |
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void ts_four(int *, float *, float *,char *, char *,char *,char *); |
| 19 |
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long ipack(int ,int ,int ,int); |
| 20 |
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long kang(int,int,int); |
| 21 |
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void numeral(int,char *,int); |
| 22 |
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float get_general_angle(int); |
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| 24 |
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| 25 |
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EXTERN struct t_angk1 { |
| 26 |
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int use_ang3, use_ang4, use_ang5; |
| 27 |
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int nang, nang3, nang4, nang5; |
| 28 |
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int ndel, ndel3, ndel4; |
| 29 |
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char ktype[MAXANGCONST][10],ktype3[MAXANG3CONST][10],ktype4[MAXANG4CONST][10],ktype5[MAXANG5CONST][10]; |
| 30 |
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char kdel[MAXANGDEL][10],kdel3[MAXANG3DEL][10],kdel4[MAXANG4DEL][10]; |
| 31 |
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float con[MAXANGCONST], ang[MAXANGCONST][3]; |
| 32 |
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float con3[MAXANG3CONST], ang3[MAXANG3CONST][3]; |
| 33 |
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float con4[MAXANG4CONST], ang4[MAXANG4CONST][3]; |
| 34 |
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float con5[MAXANG5CONST], ang5[MAXANG5CONST][3]; |
| 35 |
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float condel[MAXANGDEL], angdel[MAXANGDEL][3]; |
| 36 |
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float condel3[MAXANG3DEL], angdel3[MAXANG3DEL][3]; |
| 37 |
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float condel4[MAXANG4DEL], angdel4[MAXANG4DEL][3]; |
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} angk1; |
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| 40 |
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EXTERN struct t_angkp1 { |
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int npiang; |
| 42 |
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char kpa[MAXPIANGCONST][10]; |
| 43 |
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float pacon[MAXPIANGCONST], panat[MAXPIANGCONST][3], piobp[MAXPIANGCONST]; |
| 44 |
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} angkp1; |
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| 46 |
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EXTERN struct t_angf { |
| 47 |
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int use_angf, nfang; |
| 48 |
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char kftype[MAXANGCONST][10]; |
| 49 |
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float fcon[MAXANGCONST],fc0[MAXANGCONST],fc1[MAXANGCONST],fc2[MAXANGCONST]; |
| 50 |
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float fc3[MAXANGCONST],fc4[MAXANGCONST],fc5[MAXANGCONST],fc6[MAXANGCONST]; |
| 51 |
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} angf; |
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EXTERN int Missing_constants; |
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void kangle() |
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{ |
| 57 |
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long int pi_mask, aromatic_mask; |
| 58 |
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int i, j, k, izero, ierr, nh, nRc, nligand, jji; |
| 59 |
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int ia, ib, ic, ie; |
| 60 |
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int iaa, ibb, icc; |
| 61 |
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int cl_a, cl_b, cl_c; |
| 62 |
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int nbo1, nb1, nb2; |
| 63 |
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char pa[4],pb[4],pc[4],pt[10], pt1[10], pt2[10],pt3[10], pt4[10], pt5[10], pt6[10], pt7[10]; |
| 64 |
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char zero[4]; |
| 65 |
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float bkan, at; |
| 66 |
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| 67 |
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pi_mask = (1L << PI_MASK); |
| 68 |
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aromatic_mask = (1 << AROMATIC_MASK); |
| 69 |
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| 70 |
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if( angles.nang != 0 ) |
| 71 |
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{ |
| 72 |
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for( i = 0; i < angles.nang; i++ ) |
| 73 |
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{ |
| 74 |
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ia = angles.i13[i][0]; |
| 75 |
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ib = angles.i13[i][1]; |
| 76 |
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ic = angles.i13[i][2]; |
| 77 |
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iaa = atom[ia].type; |
| 78 |
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ibb = atom[ib].type; |
| 79 |
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icc = atom[ic].type; |
| 80 |
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cl_a = atom[ia].tclass; |
| 81 |
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cl_b = atom[ib].tclass; |
| 82 |
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cl_c = atom[ic].tclass; |
| 83 |
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| 84 |
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/* get bond index each bond for MMFF94 */ |
| 85 |
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nb1 = find_bond(ia,ib); |
| 86 |
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nb2 = find_bond(ib,ic); |
| 87 |
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| 88 |
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/* special metal cases */ |
| 89 |
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if( iaa >= 300) |
| 90 |
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cl_a = 300; |
| 91 |
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| 92 |
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if( ibb >= 300) |
| 93 |
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cl_b = 300; |
| 94 |
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| 95 |
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if( icc >= 300) |
| 96 |
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cl_c = 300; |
| 97 |
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| 98 |
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/* special MMX cases */ |
| 99 |
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if ( field.type == MMX) |
| 100 |
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{ |
| 101 |
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if( iaa == 40 ) |
| 102 |
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iaa = 2; |
| 103 |
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| 104 |
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if( ibb == 40 ) |
| 105 |
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ibb = 2; |
| 106 |
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| 107 |
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if( icc == 40 ) |
| 108 |
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icc = 2; |
| 109 |
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| 110 |
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} |
| 111 |
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numeral(iaa,pa,3); |
| 112 |
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numeral(ibb,pb,3); |
| 113 |
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numeral(icc,pc,3); |
| 114 |
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if( iaa <= icc ) |
| 115 |
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{ |
| 116 |
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strcpy(pt,pa); |
| 117 |
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strcat(pt,pb); |
| 118 |
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strcat(pt,pc); |
| 119 |
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} |
| 120 |
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if( iaa > icc ) |
| 121 |
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{ |
| 122 |
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strcpy(pt,pc); |
| 123 |
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strcat(pt,pb); |
| 124 |
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strcat(pt,pa); |
| 125 |
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} |
| 126 |
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izero = 0; |
| 127 |
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strcpy(zero," 0"); |
| 128 |
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strcpy(pt1,pa); strcat(pt1,pb); strcat(pt1,zero); |
| 129 |
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strcpy(pt2,pc); strcat(pt2,pb); strcat(pt2,zero); |
| 130 |
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strcpy(pt3,zero); strcat(pt3,pb); strcat(pt3,pc); |
| 131 |
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strcpy(pt4,zero); strcat(pt4,pb); strcat(pt4,pa); |
| 132 |
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strcpy(pt5,zero); strcat(pt5,pb); strcat(pt5,zero); |
| 133 |
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| 134 |
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numeral(cl_a,pa,3); |
| 135 |
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numeral(cl_b,pb,3); |
| 136 |
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numeral(cl_c,pc,3); |
| 137 |
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if (cl_a < cl_c) |
| 138 |
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{ |
| 139 |
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strcpy(pt6,pa); strcat(pt6,pb); strcat(pt6,pc); |
| 140 |
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}else |
| 141 |
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{ |
| 142 |
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strcpy(pt6,pc); strcat(pt6,pb); strcat(pt6,pa); |
| 143 |
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} |
| 144 |
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| 145 |
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if (field.type == MMFF94) |
| 146 |
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{ |
| 147 |
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cl_a = atom_k.tclass1[atom[ia].type]; |
| 148 |
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cl_b = atom_k.tclass1[atom[ib].type]; |
| 149 |
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cl_c = atom_k.tclass1[atom[ic].type]; |
| 150 |
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numeral(cl_a,pa,3); |
| 151 |
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numeral(cl_b,pb,3); |
| 152 |
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numeral(cl_c,pc,3); |
| 153 |
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if (cl_a < cl_c) |
| 154 |
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{ |
| 155 |
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strcpy(pt7,pa); strcat(pt7,pb); strcat(pt7,pc); |
| 156 |
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}else |
| 157 |
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{ |
| 158 |
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strcpy(pt7,pc); strcat(pt7,pb); strcat(pt7,pa); |
| 159 |
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} |
| 160 |
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} |
| 161 |
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angles.acon[i] = 0.0; |
| 162 |
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angles.anat[i] = 0.0; |
| 163 |
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angles.angtype[i] = HARMONIC; |
| 164 |
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| 165 |
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ierr = FALSE; |
| 166 |
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/* check TS constants */ |
| 167 |
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/* check delocalized angles in MMFF94 cyclopropanes */ |
| 168 |
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if (field.type == MMFF94 && angk1.ndel3 > 0) |
| 169 |
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{ |
| 170 |
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if (isbond(ia,ic) ) |
| 171 |
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{ |
| 172 |
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nbo1 = bonds_ff.index[nb1] + bonds_ff.index[nb2]; |
| 173 |
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if (nbo1 == 1 || nbo1 == 2) |
| 174 |
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{ |
| 175 |
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for(j=0; j < angk1.ndel3; j++) |
| 176 |
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{ |
| 177 |
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if (strcmp(angk1.kdel3[j],pt) == 0) |
| 178 |
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{ |
| 179 |
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angles.acon[i] = angk1.condel3[j]; |
| 180 |
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angles.anat[i] = angk1.angdel3[j][0]; |
| 181 |
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if (nbo1 == 1) |
| 182 |
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angles.index[i] = 5; |
| 183 |
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else if (nbo1 == 2) |
| 184 |
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angles.index[i] = 6; |
| 185 |
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ierr = TRUE; |
| 186 |
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break; |
| 187 |
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} |
| 188 |
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} |
| 189 |
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} |
| 190 |
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| 191 |
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if (ierr == TRUE) |
| 192 |
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goto L_10; |
| 193 |
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} |
| 194 |
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} |
| 195 |
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/* check three membered rings */ |
| 196 |
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if ( (rings.nring3 > 0) && (angk1.nang3 > 0) ) |
| 197 |
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{ |
| 198 |
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if (isbond(ia,ic)) |
| 199 |
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{ |
| 200 |
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/* search three membered ring parameters */ |
| 201 |
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for (j = 0; j < angk1.nang3; j++) |
| 202 |
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{ |
| 203 |
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if ( (strcmp(angk1.ktype3[j],pt) == 0) || (strcmp(angk1.ktype3[j],pt1) == 0) || |
| 204 |
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(strcmp(angk1.ktype3[j],pt2) == 0) || (strcmp(angk1.ktype3[j],pt3) == 0) || |
| 205 |
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(strcmp(angk1.ktype3[j],pt4) == 0) || (strcmp(angk1.ktype3[j],pt5) == 0)) |
| 206 |
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{ |
| 207 |
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if ( angk1.ang3[j][1] == 0.0 && angk1.ang3[j][2] == 0) |
| 208 |
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{ |
| 209 |
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angles.acon[i] = angk1.con3[j]; |
| 210 |
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angles.anat[i] = angk1.ang3[j][0]; |
| 211 |
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angles.index[i] = 3; |
| 212 |
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ierr = TRUE; |
| 213 |
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break; |
| 214 |
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} else |
| 215 |
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{ |
| 216 |
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nh = 0; |
| 217 |
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for (k=0; k < MAXIAT; k++) |
| 218 |
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{ |
| 219 |
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ie = atom[ib].iat[k]; |
| 220 |
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if ( (atom[ie].type == 5 || atom[ie].type == 36) && (ie != ia) && (ie != ic)) |
| 221 |
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nh++; |
| 222 |
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} |
| 223 |
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angles.acon[i] = angk1.con3[j]; |
| 224 |
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angles.anat[i] = angk1.ang3[j][nh]; |
| 225 |
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angles.index[i] = 3; |
| 226 |
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ierr = TRUE; |
| 227 |
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break; |
| 228 |
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} |
| 229 |
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} |
| 230 |
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} |
| 231 |
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if (ierr == TRUE) |
| 232 |
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goto L_10; |
| 233 |
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else |
| 234 |
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{ |
| 235 |
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Missing_constants = TRUE; |
| 236 |
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} |
| 237 |
|
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} |
| 238 |
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} |
| 239 |
|
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/* check delocalized angles in MMFF94 cyclobutanes */ |
| 240 |
|
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if (field.type == MMFF94 && angk1.ndel4 > 0) |
| 241 |
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{ |
| 242 |
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nRc = is_ring43(ia, ib, ic); |
| 243 |
|
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if (nRc == TRUE) |
| 244 |
|
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{ |
| 245 |
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nbo1 = bonds_ff.index[nb1] + bonds_ff.index[nb2]; |
| 246 |
|
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if (nbo1 == 1 || nbo1 == 2) |
| 247 |
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{ |
| 248 |
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for(j=0; j < angk1.ndel4; j++) |
| 249 |
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{ |
| 250 |
|
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if (strcmp(angk1.kdel4[j],pt) == 0) |
| 251 |
|
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{ |
| 252 |
|
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angles.acon[i] = angk1.condel4[j]; |
| 253 |
|
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angles.anat[i] = angk1.angdel4[j][0]; |
| 254 |
|
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if (nbo1 == 1) |
| 255 |
|
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angles.index[i] = 7; |
| 256 |
|
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else if (nbo1 == 2) |
| 257 |
|
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angles.index[i] = 8; |
| 258 |
|
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ierr = TRUE; |
| 259 |
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break; |
| 260 |
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} |
| 261 |
|
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} |
| 262 |
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} |
| 263 |
|
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if (ierr == TRUE) |
| 264 |
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goto L_10; |
| 265 |
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} |
| 266 |
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} |
| 267 |
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/* check four memebered rings */ |
| 268 |
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if ( (rings.nring4 > 0) && (angk1.nang4 > 0) ) |
| 269 |
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{ |
| 270 |
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nRc = is_ring43(ia, ib, ic); |
| 271 |
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if (nRc == TRUE) |
| 272 |
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{ |
| 273 |
|
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/* search four membered ring parameters */ |
| 274 |
|
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for (j = 0; j < angk1.nang4; j++) |
| 275 |
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{ |
| 276 |
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if ( (strcmp(angk1.ktype4[j],pt) == 0) || (strcmp(angk1.ktype4[j],pt1) == 0) || |
| 277 |
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(strcmp(angk1.ktype4[j],pt2) == 0) || (strcmp(angk1.ktype4[j],pt3) == 0) || |
| 278 |
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(strcmp(angk1.ktype4[j],pt4) == 0) || (strcmp(angk1.ktype4[j],pt5) == 0)) |
| 279 |
|
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{ |
| 280 |
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if ( angk1.ang4[j][1] == 0.0 && angk1.ang4[j][2] == 0) |
| 281 |
|
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{ |
| 282 |
|
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angles.acon[i] = angk1.con4[j]; |
| 283 |
|
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angles.anat[i] = angk1.ang4[j][0]; |
| 284 |
|
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angles.index[i] = 4; |
| 285 |
|
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ierr = TRUE; |
| 286 |
|
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break; |
| 287 |
|
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} else |
| 288 |
|
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{ |
| 289 |
|
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nh = 0; |
| 290 |
|
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for (k=0; k < MAXIAT; k++) |
| 291 |
|
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{ |
| 292 |
|
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ie = atom[ib].iat[k]; |
| 293 |
|
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if ( (atom[ie].type == 5 || atom[ie].type == 36) && (ie != ia) && (ie != ic)) |
| 294 |
|
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nh++; |
| 295 |
|
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} |
| 296 |
|
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angles.acon[i] = angk1.con4[j]; |
| 297 |
|
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angles.anat[i] = angk1.ang4[j][nh]; |
| 298 |
|
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angles.index[i] = 4; |
| 299 |
|
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ierr = TRUE; |
| 300 |
|
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break; |
| 301 |
|
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} |
| 302 |
|
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} |
| 303 |
|
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} |
| 304 |
|
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if (ierr == TRUE) |
| 305 |
|
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goto L_10; |
| 306 |
|
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else |
| 307 |
|
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{ |
| 308 |
|
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Missing_constants = TRUE; |
| 309 |
|
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} |
| 310 |
|
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} |
| 311 |
|
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} |
| 312 |
|
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/* check five membered rings */ |
| 313 |
|
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if ( (rings.nring5 > 0) && (angk1.nang5 > 0) ) |
| 314 |
|
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{ |
| 315 |
|
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nRc = is_ring53(ia,ib, ic); |
| 316 |
|
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if (nRc == TRUE) |
| 317 |
|
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{ |
| 318 |
|
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/* search five memebered ring parameters */ |
| 319 |
|
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for (j = 0; j < angk1.nang5; j++) |
| 320 |
|
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{ |
| 321 |
|
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if ( (strcmp(angk1.ktype5[j],pt) == 0) || (strcmp(angk1.ktype5[j],pt1) == 0) || |
| 322 |
|
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(strcmp(angk1.ktype5[j],pt2) == 0) || (strcmp(angk1.ktype5[j],pt3) == 0) || |
| 323 |
|
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(strcmp(angk1.ktype5[j],pt4) == 0) || (strcmp(angk1.ktype5[j],pt5) == 0) ) |
| 324 |
|
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{ |
| 325 |
|
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if ( angk1.ang5[j][1] == 0.0 && angk1.ang5[j][2] == 0) |
| 326 |
|
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{ |
| 327 |
|
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angles.acon[i] = angk1.con5[j]; |
| 328 |
|
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angles.anat[i] = angk1.ang5[j][0]; |
| 329 |
|
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angles.index[i] = 0; |
| 330 |
|
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ierr = TRUE; |
| 331 |
|
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break; |
| 332 |
|
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} else |
| 333 |
|
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{ |
| 334 |
|
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nh = 0; |
| 335 |
|
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for (k=0; k < MAXIAT; k++) |
| 336 |
|
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{ |
| 337 |
|
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ie = atom[ib].iat[k]; |
| 338 |
|
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if ( (atom[ie].type == 5 || atom[ie].type == 36) && (ie != ia) && (ie != ic)) |
| 339 |
|
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nh++; |
| 340 |
|
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} |
| 341 |
|
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angles.acon[i] = angk1.con5[j]; |
| 342 |
|
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angles.anat[i] = angk1.ang5[j][nh]; |
| 343 |
|
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angles.index[i] = 0; |
| 344 |
|
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ierr = TRUE; |
| 345 |
|
|
break; |
| 346 |
|
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} |
| 347 |
|
|
} |
| 348 |
|
|
} |
| 349 |
|
|
if (ierr == TRUE) |
| 350 |
|
|
goto L_10; |
| 351 |
|
|
// don't fail on missing 5 ring parameters |
| 352 |
|
|
} |
| 353 |
|
|
} |
| 354 |
|
|
/* check delocalized angles in MMFF94 */ |
| 355 |
|
|
if (field.type == MMFF94 && angk1.ndel > 0) |
| 356 |
|
|
{ |
| 357 |
|
|
if ( bonds_ff.index[nb1] == 1 || bonds_ff.index[nb2] == 1 ) |
| 358 |
|
|
{ |
| 359 |
|
|
nbo1 = bonds_ff.index[nb1] + bonds_ff.index[nb2]; |
| 360 |
|
|
for(j=0; j < angk1.ndel; j++) |
| 361 |
|
|
{ |
| 362 |
|
|
if (strcmp(angk1.kdel[j],pt) == 0) |
| 363 |
|
|
{ |
| 364 |
|
|
angles.acon[i] = angk1.condel[j]; |
| 365 |
|
|
angles.anat[i] = angk1.angdel[j][0]; |
| 366 |
|
|
if (nbo1 == 1) |
| 367 |
|
|
angles.index[i] = 1; |
| 368 |
|
|
else if (nbo1 == 2) |
| 369 |
|
|
angles.index[i] = 2; |
| 370 |
|
|
ierr = TRUE; |
| 371 |
|
|
break; |
| 372 |
|
|
} |
| 373 |
|
|
} |
| 374 |
|
|
if (ierr == TRUE) |
| 375 |
|
|
goto L_10; |
| 376 |
|
|
} |
| 377 |
|
|
} |
| 378 |
|
|
// look for fourier angles |
| 379 |
|
|
if (angf.nfang > 0) |
| 380 |
|
|
{ |
| 381 |
|
|
for (j=0; j < angf.nfang; j++) |
| 382 |
|
|
{ |
| 383 |
|
|
if (strcmp(angf.kftype[j],pt) == 0) |
| 384 |
|
|
{ |
| 385 |
|
|
angles.fcon[i] = angf.fcon[j]; |
| 386 |
|
|
angles.c0[i] = angf.fc0[j]; |
| 387 |
|
|
angles.c1[i] = angf.fc1[j]; |
| 388 |
|
|
angles.c2[i] = angf.fc2[j]; |
| 389 |
|
|
angles.c3[i] = angf.fc3[j]; |
| 390 |
|
|
angles.c4[i] = angf.fc4[j]; |
| 391 |
|
|
angles.c5[i] = angf.fc5[j]; |
| 392 |
|
|
angles.c6[i] = angf.fc6[j]; |
| 393 |
|
|
angles.angtype[i] = FOURIER; |
| 394 |
|
|
ierr = TRUE; |
| 395 |
|
|
break; |
| 396 |
|
|
} |
| 397 |
|
|
} |
| 398 |
|
|
if (ierr == TRUE) |
| 399 |
|
|
goto L_10; |
| 400 |
|
|
} |
| 401 |
|
|
|
| 402 |
|
|
/* check regular parameters for specific angles*/ |
| 403 |
|
|
for (j = 0; j < angk1.nang; j++) |
| 404 |
|
|
{ |
| 405 |
|
|
if ( (strcmp(angk1.ktype[j],pt) == 0) ) |
| 406 |
|
|
{ |
| 407 |
|
|
if ( angk1.ang[j][1] == 0.0 && angk1.ang[j][2] == 0) |
| 408 |
|
|
{ |
| 409 |
|
|
angles.acon[i] = angk1.con[j]; |
| 410 |
|
|
angles.anat[i] = angk1.ang[j][0]; |
| 411 |
|
|
angles.index[i] = 0; |
| 412 |
|
|
ierr = TRUE; |
| 413 |
|
|
break; |
| 414 |
|
|
} else |
| 415 |
|
|
{ |
| 416 |
|
|
nh = 0; |
| 417 |
|
|
for (k=0; k < MAXIAT; k++) |
| 418 |
|
|
{ |
| 419 |
|
|
ie = atom[ib].iat[k]; |
| 420 |
|
|
if ( (atom[ie].atomnum == 1) && (ie != ia) && (ie != ic)) |
| 421 |
|
|
nh++; |
| 422 |
|
|
} |
| 423 |
|
|
angles.acon[i] = angk1.con[j]; |
| 424 |
|
|
angles.anat[i] = angk1.ang[j][nh]; |
| 425 |
|
|
angles.index[i] = 0; |
| 426 |
|
|
ierr = TRUE; |
| 427 |
|
|
break; |
| 428 |
|
|
} |
| 429 |
|
|
} |
| 430 |
|
|
} |
| 431 |
|
|
if (ierr == TRUE) |
| 432 |
|
|
goto L_10; |
| 433 |
|
|
// did not find any specific look for generalized |
| 434 |
|
|
for (j = 0; j < angk1.nang; j++) |
| 435 |
|
|
{ |
| 436 |
|
|
if ( (strcmp(angk1.ktype[j],pt) == 0) || (strcmp(angk1.ktype[j],pt1) == 0) || |
| 437 |
|
|
(strcmp(angk1.ktype[j],pt2) == 0) || (strcmp(angk1.ktype[j],pt3) == 0) || |
| 438 |
|
|
(strcmp(angk1.ktype[j],pt4) == 0) || (strcmp(angk1.ktype[j],pt5) == 0) || |
| 439 |
|
|
(strcmp(angk1.ktype[j],pt6) == 0)) |
| 440 |
|
|
{ |
| 441 |
|
|
if ( angk1.ang[j][1] == 0.0 && angk1.ang[j][2] == 0) |
| 442 |
|
|
{ |
| 443 |
|
|
angles.acon[i] = angk1.con[j]; |
| 444 |
|
|
angles.anat[i] = angk1.ang[j][0]; |
| 445 |
|
|
angles.index[i] = 0; |
| 446 |
|
|
ierr = TRUE; |
| 447 |
|
|
break; |
| 448 |
|
|
} else |
| 449 |
|
|
{ |
| 450 |
|
|
nh = 0; |
| 451 |
|
|
for (k=0; k < MAXIAT; k++) |
| 452 |
|
|
{ |
| 453 |
|
|
ie = atom[ib].iat[k]; |
| 454 |
|
|
if ( (atom[ie].atomnum == 1) && (ie != ia) && (ie != ic)) |
| 455 |
|
|
nh++; |
| 456 |
|
|
} |
| 457 |
|
|
angles.acon[i] = angk1.con[j]; |
| 458 |
|
|
angles.anat[i] = angk1.ang[j][nh]; |
| 459 |
|
|
angles.index[i] = 0; |
| 460 |
|
|
ierr = TRUE; |
| 461 |
|
|
break; |
| 462 |
|
|
} |
| 463 |
|
|
} |
| 464 |
|
|
} |
| 465 |
|
|
if (ierr == TRUE) |
| 466 |
|
|
goto L_10; |
| 467 |
|
|
/* check MMFF for class1 parameters */ |
| 468 |
|
|
if (field.type == MMFF94) |
| 469 |
|
|
{ |
| 470 |
|
|
for (j = 0; j < angk1.nang; j++) |
| 471 |
|
|
{ |
| 472 |
|
|
if ( (strcmp(angk1.ktype[j],pt7) == 0) ) |
| 473 |
|
|
{ |
| 474 |
|
|
if ( angk1.ang[j][1] == 0.0 && angk1.ang[j][2] == 0) |
| 475 |
|
|
{ |
| 476 |
|
|
angles.acon[i] = angk1.con[j]; |
| 477 |
|
|
angles.anat[i] = angk1.ang[j][0]; |
| 478 |
|
|
angles.index[i] = 0; |
| 479 |
|
|
ierr = TRUE; |
| 480 |
|
|
break; |
| 481 |
|
|
} else |
| 482 |
|
|
{ |
| 483 |
|
|
nh = 0; |
| 484 |
|
|
for (k=0; k < MAXIAT; k++) |
| 485 |
|
|
{ |
| 486 |
|
|
ie = atom[ib].iat[k]; |
| 487 |
|
|
if ( (atom[ie].atomnum == 1) && (ie != ia) && (ie != ic)) |
| 488 |
|
|
nh++; |
| 489 |
|
|
} |
| 490 |
|
|
angles.acon[i] = angk1.con[j]; |
| 491 |
|
|
angles.anat[i] = angk1.ang[j][nh]; |
| 492 |
|
|
angles.index[i] = 0; |
| 493 |
|
|
ierr = TRUE; |
| 494 |
|
|
break; |
| 495 |
|
|
} |
| 496 |
|
|
} |
| 497 |
|
|
} |
| 498 |
|
|
if (ierr == TRUE) |
| 499 |
|
|
goto L_10; |
| 500 |
|
|
} |
| 501 |
|
|
if (ierr != TRUE) |
| 502 |
|
|
{ |
| 503 |
|
|
bkan = get_general_angle(ibb); |
| 504 |
|
|
angles.acon[i] = 0.80; |
| 505 |
|
|
angles.anat[i] = bkan; |
| 506 |
|
|
angles.index[i] = 0; |
| 507 |
|
|
// ==== done with angle lookup ============= |
| 508 |
|
|
L_10: |
| 509 |
|
|
if (field.type == MMX && ierr != TRUE) |
| 510 |
|
|
{ |
| 511 |
|
|
if (ibb >= 300) |
| 512 |
|
|
{ |
| 513 |
|
|
nligand = 0; |
| 514 |
|
|
jji = 0; |
| 515 |
|
|
for ( k=0; k < MAXIAT; k++) |
| 516 |
|
|
{ |
| 517 |
|
|
if (atom[ib].iat[k] != 0 && atom[ib].bo[k] != 9) |
| 518 |
|
|
jji++; |
| 519 |
|
|
if (atom[ib].bo[k] == 9) |
| 520 |
|
|
nligand++; |
| 521 |
|
|
} |
| 522 |
|
|
if (jji == 2 && nligand == 0) |
| 523 |
|
|
{ |
| 524 |
|
|
angles.acon[i] = .1; |
| 525 |
|
|
angles.anat[i] = 180.; |
| 526 |
|
|
} |
| 527 |
|
|
if ((jji == 3 && nligand == 0) || (jji == 2 && nligand == 1) ) |
| 528 |
|
|
{ |
| 529 |
|
|
angles.acon[i] = .1; |
| 530 |
|
|
angles.anat[i] = 120.; |
| 531 |
|
|
} |
| 532 |
|
|
if ((jji == 4 && nligand == 0) || (jji == 3 && nligand == 1) || (jji == 2 && nligand == 2)) |
| 533 |
|
|
{ |
| 534 |
|
|
if (jji == 4 && (atom[ib].type >= 300 && (atom[ib].flags & (1L << SATMET_MASK) && |
| 535 |
|
|
atom[ib].flags & (1L << GT18e_MASK) && atom[ib].flags & (1L << SQPLAN_MASK) && |
| 536 |
|
|
!(atom[ib].flags & (1L << LOWSPIN_MASK)))) ) |
| 537 |
|
|
{ |
| 538 |
|
|
angles.acon[i] = .0001; |
| 539 |
|
|
angles.anat[i] = 90.; |
| 540 |
|
|
} else |
| 541 |
|
|
{ |
| 542 |
|
|
angles.acon[i] = .1; |
| 543 |
|
|
angles.anat[i] = 109.5; |
| 544 |
|
|
} |
| 545 |
|
|
} |
| 546 |
|
|
|
| 547 |
|
|
} |
| 548 |
|
|
} |
| 549 |
|
|
} |
| 550 |
|
|
} |
| 551 |
|
|
} |
| 552 |
|
|
} |
| 553 |
|
|
// =================================== |
| 554 |
|
|
// generalized angles for MMFF with no hydrogen minimization |
| 555 |
|
|
float get_general_angle(int ia) |
| 556 |
|
|
{ |
| 557 |
|
|
float angs[80] = { |
| 558 |
|
|
109.0, 120.0, 120.0, 180.0, 0.000, 109.0, 0.000, 109.0, 120.0, 118.0, |
| 559 |
|
|
0.000, 0.000, 0.000, 0.000, 109.0, 109.0, 120.0, 109.0, 109.0, 90.00, |
| 560 |
|
|
0.000, 60.00, 0.000, 0.000, 109.0, 109.0, 0.000, 0.000, 0.000, 90.00, |
| 561 |
|
|
0.000, 0.000, 0.000, 109.0, 0.000, 0.000, 120.0, 120.0, 120.0, 120.0, |
| 562 |
|
|
120.0, 180.0, 120.0, 120.0, 120.0, 120.0, 0.000, 0.000, 109.0, 0.000, |
| 563 |
|
|
109.0, 0.000, 180.0, 120.0, 120.0, 120.0, 120.0, 120.0, 120.0, 180.0, |
| 564 |
|
|
180.0, 120.0, 120.0, 120.0, 120.0, 120.0, 120.0, 109.0, 120.0, 109.0, |
| 565 |
|
|
0.000, 109.0, 109.0, 120.0, 120.0, 109.0, 0.000, 109.0, 109.0, 109.0 }; |
| 566 |
|
|
|
| 567 |
|
|
if (ia < 80) |
| 568 |
|
|
return (angs[ia-1]); |
| 569 |
|
|
else |
| 570 |
|
|
return 109.0; |
| 571 |
|
|
} |
| 572 |
|
|
/* --------------------------------- */ |
| 573 |
|
|
long kang(int i,int j,int k) |
| 574 |
|
|
{ |
| 575 |
|
|
long int kang_v; |
| 576 |
|
|
static long i10000 = 10000; |
| 577 |
|
|
static long i100 = 100; |
| 578 |
|
|
|
| 579 |
|
|
kang_v = i10000*i + i100*j + k; |
| 580 |
|
|
return( kang_v ); |
| 581 |
|
|
} |
| 582 |
|
|
|
| 583 |
|
|
/* -------------------- */ |
| 584 |
|
|
long ipack(int i,int j,int k,int l) |
| 585 |
|
|
{ |
| 586 |
|
|
long int ipack_v; |
| 587 |
|
|
static long itbig = 200000000; |
| 588 |
|
|
static long itmid = 2000000; |
| 589 |
|
|
static long ithou = 1000; |
| 590 |
|
|
|
| 591 |
|
|
ipack_v = itbig*i + itmid*j + ithou*k + l; |
| 592 |
|
|
return( ipack_v ); |
| 593 |
|
|
} |
