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tjod |
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#define EXTERN extern |
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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "angles.h" |
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#include "pot.h" |
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#include "field.h" |
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EXTERN struct t_ooplane_k { |
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int nopbend; |
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char iopb[MAXOOP][13]; |
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float copb[MAXOOP]; |
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} ooplane_k; |
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void numeral(int,char *,int); |
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EXTERN int Missing_constants; |
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EXTERN FILE *errfile; |
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void kopbend() |
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{ |
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int i, j, ia,ib,ic,id, jj, ierr; |
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int ita,itb, itc,itd, itd_class; |
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int it, it1; |
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long mask5, mask6, mask8; |
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char pa[4],pb[4],pc[4],pd[4],pdc[4],pt[13],pt1[13],pt2[13]; |
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mask5 = 1L << SATMET_MASK; |
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mask6 = 1L << GT18e_MASK; |
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mask8 = 1L << SQPLAN_MASK; |
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if (ooplane_k.nopbend <= 0) |
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{ |
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pot.use_opbend = FALSE; |
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return; |
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} |
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angles.nopb = 0; |
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for (i=0; i < angles.nang; i++) |
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{ |
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ia = angles.i13[i][0]; |
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ib = angles.i13[i][1]; |
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ic = angles.i13[i][2]; |
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ita = atom[ia].type; |
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itb = atom[ib].type; |
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itc = atom[ic].type; |
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ierr = FALSE; |
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if (angles.i13[i][3] != 0 ) |
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{ |
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// angle ia-ib-id-ic |
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id = angles.i13[i][3]; |
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itd = atom[id].type; |
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itd_class = atom[id].tclass; |
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numeral(ita,pa,3); |
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numeral(itb,pb,3); |
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numeral(itc,pc,3); |
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numeral(itd,pd,3); |
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numeral(itd_class,pdc,3); |
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if (field.type == MMX || field.type == MM3) |
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{ |
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strcpy(pt," 0"); strcat(pt,pb); strcat(pt,pd); strcat(pt," 0"); |
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}else if (field.type == MMFF94) |
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{ |
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if (ita <= itc && ita <= itd) |
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{ |
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if (itc <= itd) |
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{ |
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strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc); strcat(pt,pd); |
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} else |
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{ |
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strcpy(pt,pa); strcat(pt,pb); strcat(pt,pd); strcat(pt,pc); |
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} |
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} else if ( itc <= ita && itc <= itd) |
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{ |
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if (ita <= itd) |
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{ |
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strcpy(pt,pc); strcat(pt,pb); strcat(pt,pa); strcat(pt,pd); |
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} else |
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{ |
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strcpy(pt,pc); strcat(pt,pb); strcat(pt,pd); strcat(pt,pa); |
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} |
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} else if (itd <= ita && itd <= itc) |
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{ |
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if ( ita <= itc) |
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{ |
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strcpy(pt,pd); strcat(pt,pb); strcat(pt,pa); strcat(pt,pc); |
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} else |
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{ |
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strcpy(pt,pd); strcat(pt,pb); strcat(pt,pc); strcat(pt,pa); |
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} |
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} |
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} |
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strcpy(pt1," 0"); strcat(pt1,pb); strcat(pt1,pdc); strcat(pt1," 0"); |
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strcpy(pt2," 0"); strcat(pt2,pb); strcat(pt2," 0"); strcat(pt2," 0"); |
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it = itb*100 + itd; |
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it1 = itb*100; |
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ierr = FALSE; |
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for (j=0; j < ooplane_k.nopbend; j++) |
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{ |
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if (strcmp(pt,ooplane_k.iopb[j]) == 0 || strcmp(pt1,ooplane_k.iopb[j]) == 0 || strcmp(pt2,ooplane_k.iopb[j]) == 0) |
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{ |
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angles.copb[i] = ooplane_k.copb[j]; |
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angles.angin[i] = TRUE; |
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angles.nopb++; |
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ierr = TRUE; |
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break; |
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} |
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} |
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} |
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} |
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// look for sq planar metals |
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for (i=1; i <= natom; i++) |
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{ |
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if (atom[i].type >= 300) |
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{ |
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jj = 0; |
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for (j=0; j < MAXIAT; j++) |
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{ |
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if (atom[i].iat[j] != 0) |
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jj++; |
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} |
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if (jj == 4) |
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{ |
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strcpy(pt1," 0"); strcat(pt1,"300"); strcat(pt1," 0"); strcat(pt1," 0"); |
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if ( (atom[i].flags & mask5) && (atom[i].flags & mask6) && (atom[i].flags & mask8) ) |
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{ |
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for (j=0; j < ooplane_k.nopbend; j++) |
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{ |
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if (strcmp(pt,ooplane_k.iopb[j]) == 0 || strcmp(pt1,ooplane_k.iopb[j]) == 0) |
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{ |
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angles.i13[angles.nang][0] = atom[i].iat[0]; |
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angles.i13[angles.nang][1] = i; |
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angles.i13[angles.nang][2] = atom[i].iat[1]; |
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angles.i13[angles.nang][3] = atom[i].iat[2]; |
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angles.copb[angles.nang] = ooplane_k.copb[j]; |
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angles.angin[angles.nang] = TRUE; |
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angles.nang++; |
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angles.nopb++; |
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angles.i13[angles.nang][0] = atom[i].iat[0]; |
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angles.i13[angles.nang][1] = i; |
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angles.i13[angles.nang][2] = atom[i].iat[2]; |
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angles.i13[angles.nang][3] = atom[i].iat[1]; |
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angles.copb[angles.nang] = ooplane_k.copb[j]; |
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angles.angin[angles.nang] = TRUE; |
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angles.nang++; |
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angles.nopb++; |
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angles.i13[angles.nang][0] = atom[i].iat[0]; |
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angles.i13[angles.nang][1] = i; |
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angles.i13[angles.nang][2] = atom[i].iat[3]; |
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angles.i13[angles.nang][3] = atom[i].iat[1]; |
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angles.copb[angles.nang] = ooplane_k.copb[j]; |
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angles.angin[angles.nang] = TRUE; |
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angles.nang++; |
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angles.nopb++; |
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angles.i13[angles.nang][0] = atom[i].iat[1]; |
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angles.i13[angles.nang][1] = i; |
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angles.i13[angles.nang][2] = atom[i].iat[2]; |
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angles.i13[angles.nang][3] = atom[i].iat[0]; |
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angles.copb[angles.nang] = ooplane_k.copb[j]; |
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angles.angin[angles.nang] = TRUE; |
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angles.nang++; |
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angles.nopb++; |
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angles.i13[angles.nang][0] = atom[i].iat[1]; |
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angles.i13[angles.nang][1] = i; |
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angles.i13[angles.nang][2] = atom[i].iat[3]; |
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angles.i13[angles.nang][3] = atom[i].iat[0]; |
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angles.copb[angles.nang] = ooplane_k.copb[j]; |
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angles.angin[angles.nang] = TRUE; |
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angles.nang++; |
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angles.nopb++; |
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angles.i13[angles.nang][0] = atom[i].iat[2]; |
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angles.i13[angles.nang][1] = i; |
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angles.i13[angles.nang][2] = atom[i].iat[3]; |
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angles.i13[angles.nang][3] = atom[i].iat[0]; |
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angles.copb[angles.nang] = ooplane_k.copb[j]; |
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angles.angin[angles.nang] = TRUE; |
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angles.nang++; |
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angles.nopb++; |
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break; |
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} |
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} |
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} |
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} |
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} |
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} |
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// |
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if (angles.nopb == 0) |
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pot.use_opbend = FALSE; |
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} |
