| 1 |
#define EXTERN extern
|
| 2 |
|
| 3 |
#include "pcwin.h"
|
| 4 |
#include "pcmod.h"
|
| 5 |
#include "bonds_ff.h"
|
| 6 |
#include "field.h"
|
| 7 |
#include "atom_k.h"
|
| 8 |
#include "utility.h"
|
| 9 |
#include "pdb.h"
|
| 10 |
|
| 11 |
#define MAXOPLS 600
|
| 12 |
|
| 13 |
void numeral(int, char *, int);
|
| 14 |
void compute_fcharge(void);
|
| 15 |
int find_rsize(int,int);
|
| 16 |
void search_rings(int);
|
| 17 |
void message_alert(char *,char *);
|
| 18 |
void get_rsize(int,int,int, int *);
|
| 19 |
|
| 20 |
EXTERN struct ElementType {
|
| 21 |
char symbol[3];
|
| 22 |
int atomnum;
|
| 23 |
float weight, covradius, vdwradius;
|
| 24 |
int s,p,d,f, type;
|
| 25 |
} Elements[] ;
|
| 26 |
|
| 27 |
|
| 28 |
EXTERN struct t_bondpk {
|
| 29 |
int npibond,npibond44i,npibond45i,npibond46i,npibond55i,npibond56i,npibond66i;
|
| 30 |
int npibond44o,npibond45o,npibond46o,npibond55o,npibond56o,npibond66o;
|
| 31 |
int npibond40,npibond50,npibond60;
|
| 32 |
int use_pibond,use_pibond44i,use_pibond45i,use_pibond46i,use_pibond55i,use_pibond56i,use_pibond66i;
|
| 33 |
int use_pibond44o,use_pibond45o,use_pibond46o,use_pibond55o,use_pibond56o,use_pibond66o;
|
| 34 |
int use_pibond40,use_pibond50,use_pibond60;
|
| 35 |
char kb[MAXPIBONDCONST][7],kb44i[20][7],kb45i[20][7],kb46i[20][7],kb55i[20][7],kb56i[20][7],kb66i[20][7];
|
| 36 |
char kb44o[20][7],kb45o[20][7],kb46o[20][7],kb55o[20][7],kb56o[20][7],kb66o[20][7];
|
| 37 |
char kb40[20][7],kb50[20][7],kb60[20][7];
|
| 38 |
float bk[MAXPIBONDCONST], bl[MAXPIBONDCONST], bmom[MAXPIBONDCONST],sslop[MAXPIBONDCONST], tslop[MAXPIBONDCONST], tslop2[MAXPIBONDCONST];
|
| 39 |
float bk44i[20], bl44i[20], bmom44i[20],sslop44i[20], tslop44i[20], tslop244i[20];
|
| 40 |
float bk45i[20], bl45i[20], bmom45i[20],sslop45i[20], tslop45i[20], tslop245i[20];
|
| 41 |
float bk46i[20], bl46i[20], bmom46i[20],sslop46i[20], tslop46i[20], tslop246i[20];
|
| 42 |
float bk55i[20], bl55i[20], bmom55i[20],sslop55i[20], tslop55i[20], tslop255i[20];
|
| 43 |
float bk56i[20], bl56i[20], bmom56i[20],sslop56i[20], tslop56i[20], tslop256i[20];
|
| 44 |
float bk66i[20], bl66i[20], bmom66i[20],sslop66i[20], tslop66i[20], tslop266i[20];
|
| 45 |
float bk44o[20], bl44o[20], bmom44o[20],sslop44o[20], tslop44o[20], tslop244o[20];
|
| 46 |
float bk45o[20], bl45o[20], bmom45o[20],sslop45o[20], tslop45o[20], tslop245o[20];
|
| 47 |
float bk46o[20], bl46o[20], bmom46o[20],sslop46o[20], tslop46o[20], tslop246o[20];
|
| 48 |
float bk55o[20], bl55o[20], bmom55o[20],sslop55o[20], tslop55o[20], tslop255o[20];
|
| 49 |
float bk56o[20], bl56o[20], bmom56o[20],sslop56o[20], tslop56o[20], tslop256o[20];
|
| 50 |
float bk66o[20], bl66o[20], bmom66o[20],sslop66o[20], tslop66o[20], tslop266o[20];
|
| 51 |
float bk40[20], bl40[20], bmom40[20],sslop40[20], tslop40[20], tslop240[20];
|
| 52 |
float bk50[20], bl50[20], bmom50[20],sslop50[20], tslop50[20], tslop250[20];
|
| 53 |
float bk60[20], bl60[20], bmom60[20],sslop60[20], tslop60[20], tslop260[20];
|
| 54 |
} bondpk;
|
| 55 |
|
| 56 |
EXTERN struct t_charge_k {
|
| 57 |
int ncharge, nbndchrg, nbndchrgdel;
|
| 58 |
int type[MAXATOMTYPE], btype[MAXBONDCONST], btypedel[MAXBONDCONST];
|
| 59 |
float charge[MAXATOMTYPE], bcharge[MAXBONDCONST], formchrg[MAXATOMTYPE], bchargedel[MAXBONDCONST];
|
| 60 |
float typechrg[MAXATOMTYPE];
|
| 61 |
} charge_k;
|
| 62 |
|
| 63 |
EXTERN struct t_dipole_k {
|
| 64 |
int ndipole,ndipole3,ndipole4,ndipole5;
|
| 65 |
char kb[MAXBONDCONST][7], kb3[MAXBOND3CONST][7], kb4[MAXBOND4CONST][7], kb5[MAXBOND5CONST][7];
|
| 66 |
float bmom[MAXBONDCONST],bmom3[MAXBOND3CONST],bmom4[MAXBOND4CONST],bmom5[MAXBOND5CONST];
|
| 67 |
} dipole_k;
|
| 68 |
|
| 69 |
EXTERN struct t_ringdata {
|
| 70 |
int nring3, nring4, nring5, nring6;
|
| 71 |
int tot3, tot4, tot5, tot6;
|
| 72 |
int **iring3,**iring4,**iring5,**iring6;
|
| 73 |
} ringdata;
|
| 74 |
|
| 75 |
|
| 76 |
void kcharge()
|
| 77 |
{
|
| 78 |
int i, j, ia, ib, it, iit, kit, jji;
|
| 79 |
long int mask;
|
| 80 |
char pa[4],pb[4],pt[7];
|
| 81 |
float bmomj;
|
| 82 |
|
| 83 |
mask = 1L << 0;
|
| 84 |
|
| 85 |
for (i=1; i <= natom; i++)
|
| 86 |
{
|
| 87 |
atom[i].sigma_charge = 0.0;
|
| 88 |
if (field.type == MMX && (atom[i].type < 300))
|
| 89 |
atom[i].charge = 0.0;
|
| 90 |
else if (field.type != MMX && atom[i].type < 300)
|
| 91 |
atom[i].charge = 0.0;
|
| 92 |
}
|
| 93 |
|
| 94 |
if (field.type == MMFF94)
|
| 95 |
{
|
| 96 |
compute_fcharge();
|
| 97 |
for(i=0; i < bonds_ff.nbnd; i++)
|
| 98 |
{
|
| 99 |
ia = bonds_ff.i12[i][0];
|
| 100 |
ib = bonds_ff.i12[i][1];
|
| 101 |
iit = atom[ia].type;
|
| 102 |
kit = atom[ib].type;
|
| 103 |
if (iit < kit)
|
| 104 |
it = iit*100+kit;
|
| 105 |
else
|
| 106 |
it = kit*100+iit;
|
| 107 |
if (bonds_ff.index[i] == 1)
|
| 108 |
{
|
| 109 |
for(j=0; j < charge_k.nbndchrgdel; j++)
|
| 110 |
{
|
| 111 |
if (it == charge_k.btypedel[j])
|
| 112 |
{
|
| 113 |
if (iit < kit)
|
| 114 |
{
|
| 115 |
atom[ia].charge -= charge_k.bchargedel[j];
|
| 116 |
atom[ib].charge += charge_k.bchargedel[j];
|
| 117 |
}else
|
| 118 |
{
|
| 119 |
atom[ib].charge -= charge_k.bchargedel[j];
|
| 120 |
atom[ia].charge += charge_k.bchargedel[j];
|
| 121 |
}
|
| 122 |
break;
|
| 123 |
}
|
| 124 |
}
|
| 125 |
} else
|
| 126 |
{
|
| 127 |
for(j=0; j < charge_k.nbndchrg; j++)
|
| 128 |
{
|
| 129 |
if (it == charge_k.btype[j])
|
| 130 |
{
|
| 131 |
if (iit < kit)
|
| 132 |
{
|
| 133 |
atom[ia].charge -= charge_k.bcharge[j];
|
| 134 |
atom[ib].charge += charge_k.bcharge[j];
|
| 135 |
}else
|
| 136 |
{
|
| 137 |
atom[ib].charge -= charge_k.bcharge[j];
|
| 138 |
atom[ia].charge += charge_k.bcharge[j];
|
| 139 |
}
|
| 140 |
break;
|
| 141 |
}
|
| 142 |
}
|
| 143 |
}
|
| 144 |
}
|
| 145 |
// add in formal charges
|
| 146 |
for (i=1; i <= natom; i++)
|
| 147 |
{
|
| 148 |
if (atom[i].atomnum == 15)
|
| 149 |
atom[i].formal_charge = 0.0;
|
| 150 |
if (atom[i].atomnum == 16 && atom[i].type != 72)
|
| 151 |
atom[i].formal_charge = 0.0;
|
| 152 |
}
|
| 153 |
for (i=1; i <= natom; i++)
|
| 154 |
{
|
| 155 |
atom[i].charge += (1.0 - atom_k.ligands[atom[i].type]*charge_k.formchrg[atom[i].type])*atom[i].formal_charge ;
|
| 156 |
for(j=0; j < MAXIAT; j++)
|
| 157 |
{
|
| 158 |
if (atom[i].iat[j] != 0)
|
| 159 |
{
|
| 160 |
if (atom[atom[i].iat[j]].formal_charge < 0.0)
|
| 161 |
atom[i].charge += charge_k.formchrg[atom[atom[i].iat[j]].type]*atom[atom[i].iat[j]].formal_charge;
|
| 162 |
}
|
| 163 |
}
|
| 164 |
}
|
| 165 |
} else if (field.type == MMX || field.type == MM3)
|
| 166 |
{
|
| 167 |
// compute charges from bond moments
|
| 168 |
for (i=0; i < bonds_ff.nbnd; i++)
|
| 169 |
{
|
| 170 |
ia = bonds_ff.i12[i][0];
|
| 171 |
ib = bonds_ff.i12[i][1];
|
| 172 |
iit = atom[ia].type;
|
| 173 |
kit = atom[ib].type;
|
| 174 |
if( field.type == MMX)
|
| 175 |
{
|
| 176 |
if (iit >= 300)
|
| 177 |
iit = 300;
|
| 178 |
if( kit >= 300)
|
| 179 |
kit = 300;
|
| 180 |
if (iit == 40 && ( kit != 2 && kit != 3 && kit != 4 && kit != 40) )
|
| 181 |
iit = 2;
|
| 182 |
if (kit == 40 && ( iit != 2 && iit != 3 && iit != 4 && iit != 40) )
|
| 183 |
kit = 2;
|
| 184 |
}
|
| 185 |
numeral(iit,pa,3);
|
| 186 |
numeral(kit,pb,3);
|
| 187 |
|
| 188 |
if (iit < kit)
|
| 189 |
{
|
| 190 |
strcpy(pt,pa);
|
| 191 |
strcat(pt,pb);
|
| 192 |
} else
|
| 193 |
{
|
| 194 |
strcpy(pt,pb);
|
| 195 |
strcat(pt,pa);
|
| 196 |
}
|
| 197 |
if( (atom[ia].flags & mask) && (atom[ib].flags & mask) )
|
| 198 |
{ // search through pi constants
|
| 199 |
bmomj = 0.0;
|
| 200 |
for (j=0; j < bondpk.npibond; j++)
|
| 201 |
{
|
| 202 |
if (strcmp(pt, bondpk.kb[j]) == 0)
|
| 203 |
{
|
| 204 |
bmomj = bondpk.bmom[j];
|
| 205 |
break;
|
| 206 |
}
|
| 207 |
}
|
| 208 |
} else
|
| 209 |
{
|
| 210 |
bmomj = 0.0;
|
| 211 |
for (j=0; j < dipole_k.ndipole; j++)
|
| 212 |
{
|
| 213 |
if (strcmp(pt,dipole_k.kb[j]) == 0)
|
| 214 |
{
|
| 215 |
bmomj = dipole_k.bmom[j];
|
| 216 |
break;
|
| 217 |
}
|
| 218 |
}
|
| 219 |
}
|
| 220 |
if (bmomj != 0.0)
|
| 221 |
{
|
| 222 |
bmomj = 0.42*bmomj/bonds_ff.bl[i];
|
| 223 |
if (iit <= kit)
|
| 224 |
{
|
| 225 |
atom[ia].charge += 0.5*bmomj;
|
| 226 |
atom[ib].charge -= 0.5*bmomj;
|
| 227 |
} else
|
| 228 |
{
|
| 229 |
atom[ia].charge -= 0.5*bmomj;
|
| 230 |
atom[ib].charge += 0.5*bmomj;
|
| 231 |
}
|
| 232 |
}
|
| 233 |
if (kit == 66)
|
| 234 |
{
|
| 235 |
if (iit == 3)
|
| 236 |
atom[ib].charge -= 0.5;
|
| 237 |
if (iit == 18)
|
| 238 |
atom[ib].charge -= 0.33;
|
| 239 |
} else if (iit == 66)
|
| 240 |
{
|
| 241 |
if (kit == 3)
|
| 242 |
atom[ia].charge -= 0.5;
|
| 243 |
if (kit == 18)
|
| 244 |
atom[ia].charge -= 0.33;
|
| 245 |
}
|
| 246 |
}
|
| 247 |
// check for isolated charged atoms
|
| 248 |
for (i=1; i <= natom; i++)
|
| 249 |
{
|
| 250 |
if ( !(atom[i].flags & mask))
|
| 251 |
{
|
| 252 |
if (atom[i].type == 16 || atom[i].type == 30)
|
| 253 |
atom[i].charge += 1.0;
|
| 254 |
if (atom[i].type == 41) // N+
|
| 255 |
{
|
| 256 |
for(j=0; j < MAXIAT; j++)
|
| 257 |
{
|
| 258 |
if (atom[i].iat[j] != 0)
|
| 259 |
{
|
| 260 |
if (atom[atom[i].iat[j]].type == 42 || atom[atom[i].iat[j]].type == 4
|
| 261 |
|| atom[atom[i].iat[j]].type == 66)
|
| 262 |
goto L_10;
|
| 263 |
}
|
| 264 |
}
|
| 265 |
atom[i].charge += 1.0;
|
| 266 |
}
|
| 267 |
if (atom[i].type == 46) // O+
|
| 268 |
{
|
| 269 |
for (j=0; j < MAXIAT; j++)
|
| 270 |
{
|
| 271 |
if (atom[i].bo[j] == 3) // co in metal carbonyl
|
| 272 |
goto L_10;
|
| 273 |
}
|
| 274 |
atom[i].charge += 1.0;
|
| 275 |
}
|
| 276 |
if (atom[i].type == 27 || atom[i].type == 42 || atom[i].type == 48)
|
| 277 |
atom[i].charge -= 1.0;
|
| 278 |
if (atom[i].type >= 11 && atom[i].type <= 14)
|
| 279 |
{
|
| 280 |
jji = 0;
|
| 281 |
for (j=0; j < MAXIAT; j++)
|
| 282 |
{
|
| 283 |
if (atom[i].iat[j] != 0)
|
| 284 |
jji++;
|
| 285 |
}
|
| 286 |
if (jji == 0)
|
| 287 |
atom[i].charge -= 1.0;
|
| 288 |
}
|
| 289 |
if (atom[i].type == 25 || atom[i].type == 47)
|
| 290 |
{
|
| 291 |
jji = 0;
|
| 292 |
for (j=0; j < MAXIAT; j++)
|
| 293 |
{
|
| 294 |
if (atom[i].iat[j] != 0)
|
| 295 |
jji++;
|
| 296 |
}
|
| 297 |
if (jji == 6)
|
| 298 |
atom[i].charge -= 1.0;
|
| 299 |
}
|
| 300 |
if (atom[i].type == 58) // Al
|
| 301 |
atom[i].charge += 1.0;
|
| 302 |
|
| 303 |
}
|
| 304 |
L_10:
|
| 305 |
continue;
|
| 306 |
}
|
| 307 |
// search list of charged atoms read in
|
| 308 |
for (i=1; i <= natom; i++)
|
| 309 |
{
|
| 310 |
for(j=0; j < charge_k.ncharge; j++)
|
| 311 |
{
|
| 312 |
if (atom[i].type == charge_k.type[j])
|
| 313 |
{
|
| 314 |
atom[i].charge = charge_k.charge[j];
|
| 315 |
break;
|
| 316 |
}
|
| 317 |
}
|
| 318 |
}
|
| 319 |
} else
|
| 320 |
{
|
| 321 |
// search list of charges
|
| 322 |
for (i=1; i <= natom; i++)
|
| 323 |
{
|
| 324 |
for(j=0; j < charge_k.ncharge; j++)
|
| 325 |
{
|
| 326 |
if (atom[i].type == charge_k.type[j])
|
| 327 |
{
|
| 328 |
atom[i].charge = charge_k.charge[j];
|
| 329 |
break;
|
| 330 |
}
|
| 331 |
}
|
| 332 |
}
|
| 333 |
}
|
| 334 |
for (i=1;i <= natom; i++)
|
| 335 |
atom[i].sigma_charge = atom[i].charge;
|
| 336 |
}
|
| 337 |
/* -------------------------------------------------------- */
|
| 338 |
void compute_fcharge()
|
| 339 |
{
|
| 340 |
int i, j, jjbo;
|
| 341 |
int jatm, k, jji, attached[4];
|
| 342 |
int *used;
|
| 343 |
float charge;
|
| 344 |
|
| 345 |
used = ivector(1,natom+1);
|
| 346 |
for (i=1; i <= natom; i++)
|
| 347 |
used[i] = FALSE;
|
| 348 |
|
| 349 |
for (i=1; i <= natom; i++)
|
| 350 |
{
|
| 351 |
atom[i].formal_charge = charge_k.typechrg[atom[i].type];
|
| 352 |
}
|
| 353 |
// find variable charges: types 32, 72, 76, 81
|
| 354 |
for (i=1; i <= natom; i++)
|
| 355 |
{
|
| 356 |
if (used[i] == FALSE)
|
| 357 |
{
|
| 358 |
if (atom[i].formal_charge != 0.0)
|
| 359 |
{
|
| 360 |
if (atom[i].type == 32)
|
| 361 |
{
|
| 362 |
jatm = atom[i].iat[0];
|
| 363 |
jji = 0;
|
| 364 |
jjbo = 0;
|
| 365 |
for (k=0; k < MAXIAT; k++)
|
| 366 |
{
|
| 367 |
if (atom[jatm].iat[k] != 0 && atom[jatm].bo[k] != 9)
|
| 368 |
{
|
| 369 |
if (atom[atom[jatm].iat[k]].type == 32)
|
| 370 |
{
|
| 371 |
if (atom[jatm].bo[k] == 1)
|
| 372 |
{
|
| 373 |
jjbo++;
|
| 374 |
attached[jji] = atom[jatm].iat[k];
|
| 375 |
jji++;
|
| 376 |
} else
|
| 377 |
{
|
| 378 |
attached[jji] = atom[jatm].iat[k];
|
| 379 |
jji++;
|
| 380 |
}
|
| 381 |
}
|
| 382 |
}
|
| 383 |
}
|
| 384 |
charge = -(double)jjbo/jji;
|
| 385 |
if (jji == 1) // only 1 type 32
|
| 386 |
atom[i].formal_charge = 0.0;
|
| 387 |
else if (jji == 2)
|
| 388 |
{
|
| 389 |
if (atom[jatm].atomnum == 15) // p-o treat as single negative charge;
|
| 390 |
charge = -1.00/jji;
|
| 391 |
if (atom[jatm].type == 73)
|
| 392 |
{
|
| 393 |
charge = -0.500;
|
| 394 |
atom[attached[0]].formal_charge = charge;
|
| 395 |
atom[attached[1]].formal_charge = charge;
|
| 396 |
used[attached[0]] = TRUE;
|
| 397 |
used[attached[1]] = TRUE;
|
| 398 |
} else if (atom[jatm].atomnum != 7)
|
| 399 |
{
|
| 400 |
atom[attached[0]].formal_charge = charge;
|
| 401 |
atom[attached[1]].formal_charge = charge;
|
| 402 |
used[attached[0]] = TRUE;
|
| 403 |
used[attached[1]] = TRUE;
|
| 404 |
}else
|
| 405 |
{
|
| 406 |
atom[attached[0]].formal_charge = 0.0;
|
| 407 |
atom[attached[1]].formal_charge = 0.0;
|
| 408 |
used[attached[0]] = TRUE;
|
| 409 |
used[attached[1]] = TRUE;
|
| 410 |
}
|
| 411 |
} else if (jji == 3)
|
| 412 |
{
|
| 413 |
atom[attached[0]].formal_charge = charge;
|
| 414 |
atom[attached[1]].formal_charge = charge;
|
| 415 |
atom[attached[2]].formal_charge = charge;
|
| 416 |
used[attached[0]] = TRUE;
|
| 417 |
used[attached[1]] = TRUE;
|
| 418 |
used[attached[2]] = TRUE;
|
| 419 |
} else if (jji == 4)
|
| 420 |
{
|
| 421 |
atom[attached[0]].formal_charge = charge;
|
| 422 |
atom[attached[1]].formal_charge = charge;
|
| 423 |
atom[attached[2]].formal_charge = charge;
|
| 424 |
atom[attached[3]].formal_charge = charge;
|
| 425 |
used[attached[0]] = TRUE;
|
| 426 |
used[attached[1]] = TRUE;
|
| 427 |
used[attached[2]] = TRUE;
|
| 428 |
used[attached[3]] = TRUE;
|
| 429 |
}
|
| 430 |
}else if (atom[i].type == 72)
|
| 431 |
{
|
| 432 |
jatm = atom[i].iat[0];
|
| 433 |
jji = 0;
|
| 434 |
jjbo = 0;
|
| 435 |
for (k=0; k < MAXIAT; k++)
|
| 436 |
{
|
| 437 |
if (atom[jatm].iat[k] != 0 && atom[jatm].bo[k] != 9)
|
| 438 |
{
|
| 439 |
if (atom[atom[jatm].iat[k]].type == 72)
|
| 440 |
{
|
| 441 |
if (atom[jatm].bo[k] == 1)
|
| 442 |
{
|
| 443 |
jjbo++;
|
| 444 |
attached[jji] = atom[jatm].iat[k];
|
| 445 |
jji++;
|
| 446 |
} else
|
| 447 |
{
|
| 448 |
attached[jji] = atom[jatm].iat[k];
|
| 449 |
jji++;
|
| 450 |
}
|
| 451 |
}
|
| 452 |
}
|
| 453 |
}
|
| 454 |
if (jji == 1)
|
| 455 |
{
|
| 456 |
if (atom[jatm].atomnum == 15)
|
| 457 |
atom[i].formal_charge = 0.0;
|
| 458 |
else
|
| 459 |
atom[i].formal_charge = -1.00;
|
| 460 |
}else
|
| 461 |
{
|
| 462 |
atom[attached[0]].formal_charge = -0.5;
|
| 463 |
atom[attached[1]].formal_charge = -0.5;
|
| 464 |
used[attached[0]] = TRUE;
|
| 465 |
used[attached[1]] = TRUE;
|
| 466 |
}
|
| 467 |
} else if (atom[i].type == 81)
|
| 468 |
{
|
| 469 |
jji = 0;
|
| 470 |
for (k=0; k < MAXIAT ; k++)
|
| 471 |
{
|
| 472 |
if (atom[i].iat[k] != 0 && atom[atom[i].iat[k]].type == 80)
|
| 473 |
{
|
| 474 |
jatm = atom[i].iat[k];
|
| 475 |
jji = 0;
|
| 476 |
for (j=0; j < MAXIAT; j++)
|
| 477 |
{
|
| 478 |
if (atom[jatm].iat[j] != 0 && atom[jatm].bo[j] != 9)
|
| 479 |
{
|
| 480 |
if (atom[atom[jatm].iat[j]].atomnum == 7)
|
| 481 |
{
|
| 482 |
attached[jji] = atom[jatm].iat[j];
|
| 483 |
jji++;
|
| 484 |
}
|
| 485 |
}
|
| 486 |
}
|
| 487 |
}
|
| 488 |
}
|
| 489 |
if (jji == 0)
|
| 490 |
{
|
| 491 |
charge = 1.00;
|
| 492 |
atom[i].formal_charge = charge;
|
| 493 |
used[i] = TRUE;
|
| 494 |
} else
|
| 495 |
{
|
| 496 |
charge = 1.00/jji;
|
| 497 |
for (j=0; j < jji; j++)
|
| 498 |
{
|
| 499 |
atom[attached[j]].formal_charge = charge;
|
| 500 |
used[attached[j]] = TRUE;
|
| 501 |
}
|
| 502 |
}
|
| 503 |
}
|
| 504 |
}
|
| 505 |
}
|
| 506 |
}
|
| 507 |
free_ivector(used,1, natom+1);
|
| 508 |
}
|
