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root/freemol/trunk/src/mengine/src/rings.c

#	Line 2 | Line 2
2
3		#include "pcwin.h"
4		#include "pcmod.h"
5	–
6	–	#include "angles.h"
7	–	#include "torsions.h"
5		#include "rings.h"
6
7
#	Line 23 | Line 20
20		int is_ring62(int, int);
21		int is_ring63(int,int,int);
22		int is_ring66(int *);
23	+	int is_cyclo5(int, int *);
24		void ksort(int, int *);
25		void message_alert(char *, char *);
26		int is_cyclo6(int, int *);
27	<
27	>	int find_rsize(int, int);
28	>	void get_rsize(int,int,int,int *);
29	>	int aromatic_5(int *);
30	>	int aromatic_6(int *);
31	>
32	>	/* --------------------------------------------------------- */
33	>	// iatom is atom number to search on
34	>	// isize = ring size
35	>	// num = number of ring if more than one ring containing atom iatom
36	>	// array = array of ring atoms
37	>	//
38	>	void get_rsize(int iatom, int isize, int num, int *array)
39	>	{
40	>	int i, j, k, icount;
41	>	icount = -1;
42	>
43	>	if (isize == 3)
44	>	{
45	>	for (i=0; i < rings.nring3; i++)
46	>	{
47	>	for (j=0; j < 3; j++)
48	>	{
49	>	if (iatom == rings.r13[i][j])
50	>	icount++;
51	>	if (icount == num)
52	>	{
53	>	for (k=0; k < isize; k++)
54	>	array[k] = rings.r13[i][k];
55	>	return;
56	>	}
57	>	}
58	>	}
59	>	} else if (isize == 4)
60	>	{
61	>	for (i=0; i < rings.nring4; i++)
62	>	{
63	>	for (j=0; j < 4; j++)
64	>	{
65	>	if (iatom == rings.r14[i][j])
66	>	icount++;
67	>	if (icount == num)
68	>	{
69	>	for (k=0; k < isize; k++)
70	>	array[k] = rings.r14[i][k];
71	>	return;
72	>	}
73	>	}
74	>	}
75	>	} else if (isize == 5)
76	>	{
77	>	for (i=0; i < rings.nring5; i++)
78	>	{
79	>	for (j=0; j < 5; j++)
80	>	{
81	>	if (iatom == rings.r15[i][j])
82	>	icount++;
83	>	if (icount == num)
84	>	{
85	>	for (k=0; k < isize; k++)
86	>	array[k] = rings.r15[i][k];
87	>	return;
88	>	}
89	>	}
90	>	}
91	>	} else if (isize == 6)
92	>	{
93	>	for (i=0; i < rings.nring6; i++)
94	>	{
95	>	for (j=0; j < 6; j++)
96	>	{
97	>	if (iatom == rings.r16[i][j])
98	>	icount++;
99	>	if (icount == num)
100	>	{
101	>	for (k=0; k < isize; k++)
102	>	array[k] = rings.r16[i][k];
103	>	return;
104	>	}
105	>	}
106	>	}
107	>	}
108	>	}
109	>	/* --------------------------------------------------------- */
110	>	int find_rsize(int isize,int iatom)
111	>	{
112	>	int i, j, icount;
113	>
114	>	icount = 0;
115	>	if (isize == 3)
116	>	{
117	>	for (i=0; i < rings.nring3; i++)
118	>	{
119	>	for(j=0; j < 3; j++)
120	>	{
121	>	if (rings.r13[i][j] == iatom)
122	>	icount++;
123	>	}
124	>	}
125	>	return(icount);
126	>	}else if (isize == 4)
127	>	{
128	>	for (i=0; i < rings.nring4; i++)
129	>	{
130	>	for(j=0; j < 4; j++)
131	>	{
132	>	if (rings.r14[i][j] == iatom)
133	>	icount++;
134	>	}
135	>	}
136	>	return(icount);
137	>	}else if (isize == 5)
138	>	{
139	>	for (i=0; i < rings.nring5; i++)
140	>	{
141	>	for(j=0; j < 5; j++)
142	>	{
143	>	if (rings.r15[i][j] == iatom)
144	>	icount++;
145	>	}
146	>	}
147	>	return(icount);
148	>	}else if (isize == 6)
149	>	{
150	>	for (i=0; i < rings.nring6; i++)
151	>	{
152	>	for(j=0; j < 6; j++)
153	>	{
154	>	if (rings.r16[i][j] == iatom)
155	>	icount++;
156	>	}
157	>	}
158	>	return(icount);
159	>	}
160	>	return(icount);
161	>	}
162	>	// =======================
163		int is_ring31(int ia)
164		{
165		int i,j;
#	Line 156 | Line 289
289		}
290		return(FALSE);
291		}
292	+	// ======================================
293	+	int is_cyclo5(int ia, int *array)
294	+	{
295	+	int i,j;
296	+
297	+	for(i=0; i < rings.nring5; i++)
298	+	{
299	+	for (j=0; j < 5; j++)
300	+	{
301	+	if (rings.r15[i][j] == ia)
302	+	{
303	+	array[0] = rings.r15[i][0];
304	+	array[1] = rings.r15[i][1];
305	+	array[2] = rings.r15[i][2];
306	+	array[3] = rings.r15[i][3];
307	+	array[4] = rings.r15[i][4];
308	+	return(TRUE);
309	+	}
310	+	}
311	+	}
312	+	return(FALSE);
313	+	}
314		/* -------------------------------------------------------- */
315		int is_ring52(int ia, int ib)
316		{
#	Line 353 | Line 508
508		return (FALSE);
509		}
510		/* -------------------------------------------------------- */
356	–
511		void get_rings()
512		{
513	<	int i,j, add_ring, k, l;
514	<	int jatm,katm;
513	>	int i,j, add_ring, k, l, m, n,ij,isix;
514	>	int jatm,katm,latm,matm,xatm;
515		int array[6];
516	+	long int aromatic_mask;
517
518		rings.nring3 = 0;
519		rings.nring4 = 0;
520		rings.nring5 = 0;
521		rings.nring6 = 0;
522	+	aromatic_mask = (1L << AROMATIC_MASK);
523
524		// get three membered rings
525	<	for (i=0; i < angles.nang; i++)
526	<	{
527	<	if (isbond(angles.i13[i][0], angles.i13[i][2]))
528	<	{
529	<	array[0] = angles.i13[i][0];
530	<	array[1] = angles.i13[i][1];
531	<	array[2] = angles.i13[i][2];
532	<	ksort(3, array);
533	<	add_ring = TRUE;
534	<	for (j = 0; j < rings.nring3; j++)
535	<	{
536	<	if (array[0] == rings.r13[j][0] && array[1] == rings.r13[j][1]
537	<	&& array[2] == rings.r13[j][2])
538	<	{
539	<	add_ring = FALSE;
540	<	break;
541	<	}
542	<	}
543	<	if (add_ring == TRUE)
544	<	{
545	<	rings.r13[rings.nring3][0] = array[0];
546	<	rings.r13[rings.nring3][1] = array[1];
547	<	rings.r13[rings.nring3][2] = array[2];
548	<	rings.nring3++;
549	<	}
550	<	}
551	<	}
525	>	for (i=1; i <= natom; i++)
526	>	{
527	>	for (j=0; j < MAXIAT; j++)
528	>	{
529	>	if (atom[i].iat[j] != 0)
530	>	{
531	>	jatm = atom[i].iat[j];
532	>	for (k=0; k < MAXIAT; k++)
533	>	{
534	>	if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i)
535	>	{
536	>	if (isbond(i,atom[jatm].iat[k]))
537	>	{
538	>	array[0] = i;
539	>	array[1] = jatm;
540	>	array[2] = atom[jatm].iat[k];
541	>	ksort(3,array);
542	>	add_ring = TRUE;
543	>	for (j = 0; j < rings.nring3; j++)
544	>	{
545	>	if (array[0] == rings.r13[j][0] && array[1] == rings.r13[j][1]
546	>	&& array[2] == rings.r13[j][2])
547	>	{
548	>	add_ring = FALSE;
549	>	break;
550	>	}
551	>	}
552	>	if (add_ring == TRUE)
553	>	{
554	>	rings.r13[rings.nring3][0] = array[0];
555	>	rings.r13[rings.nring3][1] = array[1];
556	>	rings.r13[rings.nring3][2] = array[2];
557	>	rings.nring3++;
558	>	if (rings.nring3 >= MAXATOM/3)
559	>	message_alert("Error. Too many 3 membered rings!","ERROR");
560	>	}
561	>	}
562	>	}
563	>	}
564	>	}
565	>	}
566	>	}
567		// get four membered rings
568		for(i=1; i <= natom; i++)
569		{
570		for(j=0; j < MAXIAT; j++)
571		{
572	<	if (atom[i].iat[j] != 0 && atom[i].bo[j] != 9)
572	>	if (atom[i].iat[j] != 0)
573		{
574		jatm = atom[i].iat[j];
575		for (k=0; k < MAXIAT; k++)
576		{
577	<	if (atom[jatm].iat[k] != 0 && atom[jatm].bo[k] != 9 && atom[jatm].iat[k] != i)
577	>	if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i)
578		{
579		katm = atom[jatm].iat[k];
580		if (!(isbond(katm,i)))
581		{
582		for(l=0; l < MAXIAT; l++)
583		{
584	<	if (atom[katm].iat[l] != 0 && atom[katm].bo[l] != 9 && atom[katm].iat[l] != jatm)
584	>	if (atom[katm].iat[l] != 0 && atom[katm].iat[l] != jatm)
585		{
586		if (isbond(i,atom[katm].iat[l]) )
587		{
#	Line 426 | Line 597
597		rings.r14[rings.nring4][2] = array[2];
598		rings.r14[rings.nring4][3] = array[3];
599		rings.nring4++;
600	+	if (rings.nring4 >= MAXATOM/4)
601	+	message_alert("Error. Too many 4 membered rings!","ERROR");
602		}
603		}
604		}
#	Line 436 | Line 609
609		}
610		}
611		}
612	<	// get five membered rings
613	<	for(i=0; i < torsions.ntor; i++)
612	>	// get five membered rings i-jatm-katm-latm-
613	>	for(i=1; i <= natom; i++)
614		{
615	<	if (!isbond(torsions.i14[i][0],torsions.i14[i][3]))
616	<	{
617	<	for (j=0; j < MAXIAT; j++)
618	<	{
619	<	jatm = atom[torsions.i14[i][0]].iat[j];
620	<	if ( jatm != torsions.i14[i][1] && jatm != torsions.i14[i][2] && jatm != torsions.i14[i][3] )
621	<	{
622	<	if (isbond(jatm,torsions.i14[i][3]))
623	<	{
624	<	array[0] = jatm;
625	<	array[1] = torsions.i14[i][0];
626	<	array[2] = torsions.i14[i][1];
627	<	array[3] = torsions.i14[i][2];
628	<	array[4] = torsions.i14[i][3];
629	<	ksort(5,array);
630	<	if ( is_ring55(array) == FALSE )
631	<	{
632	<	rings.r15[rings.nring5][0] = array[0];
633	<	rings.r15[rings.nring5][1] = array[1];
634	<	rings.r15[rings.nring5][2] = array[2];
635	<	rings.r15[rings.nring5][3] = array[3];
636	<	rings.r15[rings.nring5][4] = array[4];
637	<	rings.nring5++;
638	<	if (rings.nring5 >= natom)
639	<	message_alert("Error. Too many 5 membered rings!","ERROR");
640	<
641	<	}
642	<	}
643	<	}
644	<	}
645	<	}
615	>	for(j=0; j < MAXIAT; j++)
616	>	{
617	>	if (atom[i].iat[j] != 0)
618	>	{
619	>	jatm = atom[i].iat[j];
620	>	for (k=0; k < MAXIAT; k++)
621	>	{
622	>	if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i)
623	>	{
624	>	katm = atom[jatm].iat[k];
625	>	if (!(isbond(katm,i)))
626	>	{
627	>	for(l=0; l < MAXIAT; l++)
628	>	{
629	>	if (atom[katm].iat[l] != 0 && atom[katm].iat[l] != jatm)
630	>	{
631	>	latm = atom[katm].iat[l];
632	>	for (m=0; m < MAXIAT; m++)
633	>	{
634	>	if (atom[latm].iat[m] != 0 && atom[latm].iat[m] != katm && atom[latm].iat[m] != jatm)
635	>	{
636	>	if (isbond(i,atom[latm].iat[m]))
637	>	{
638	>	array[0] = i;
639	>	array[1] = jatm;
640	>	array[2] = katm;
641	>	array[3] = latm;
642	>	array[4] = atom[latm].iat[m];
643	>	ksort(5,array);
644	>	if (is_ring55(array) == FALSE)
645	>	{
646	>	rings.r15[rings.nring5][0] = array[0];
647	>	rings.r15[rings.nring5][1] = array[1];
648	>	rings.r15[rings.nring5][2] = array[2];
649	>	rings.r15[rings.nring5][3] = array[3];
650	>	rings.r15[rings.nring5][4] = array[4];
651	>	rings.nring5++;
652	>	if (rings.nring5 >= MAXATOM/5)
653	>	message_alert("Error. Too many 5 membered rings!","ERROR");
654	>	isix = aromatic_5(array);
655	>	if (isix == TRUE)
656	>	{
657	>	for (ij = 0; ij < 5; ij++)
658	>	atom[array[ij]].flags |= aromatic_mask;
659	>	}
660	>	}
661	>	}
662	>	}
663	>	}
664	>	}
665	>	}
666	>	}
667	>	}
668	>	}
669	>	}
670	>	}
671		}
672		// get six membered rings
673	<	for(i=0; i <= natom; i++)
673	>	for(i=1; i <= natom; i++)
674		{
675	<	if (atom[i].type != 5 && atom[i].type != 20)
675	>	for(j=0; j < MAXIAT; j++)
676		{
677	<	if (is_cyclo6(i, array))
677	>	if (atom[i].iat[j] != 0)
678		{
679	<	ksort(6,array);
680	<	if (is_ring66(array) == FALSE)
681	<	{
682	<	rings.r16[rings.nring6][0] = array[0];
683	<	rings.r16[rings.nring6][1] = array[1];
684	<	rings.r16[rings.nring6][2] = array[2];
685	<	rings.r16[rings.nring6][3] = array[3];
686	<	rings.r16[rings.nring6][4] = array[4];
687	<	rings.r16[rings.nring6][5] = array[5];
688	<	rings.nring6++;
689	<	if (rings.nring6 >= natom)
690	<	message_alert("Error. Too many 6 membered rings!","ERROR");
691	<	}
692	<	}
679	>	jatm = atom[i].iat[j];
680	>	for (k=0; k < MAXIAT; k++)
681	>	{
682	>	if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i)
683	>	{
684	>	katm = atom[jatm].iat[k];
685	>	if (!(isbond(katm,i)))
686	>	{
687	>	for(l=0; l < MAXIAT; l++)
688	>	{
689	>	if (atom[katm].iat[l] != 0 && atom[katm].iat[l] != jatm)
690	>	{
691	>	latm = atom[katm].iat[l];
692	>	for (m=0; m < MAXIAT; m++)
693	>	{
694	>	if (atom[latm].iat[m] != 0 && atom[latm].iat[m] != katm && atom[latm].iat[m] != jatm)
695	>	{
696	>	xatm = atom[latm].iat[m];
697	>	for (n = 0; n < MAXIAT; n++)
698	>	{
699	>	if (atom[xatm].iat[n] != 0 && atom[xatm].iat[n] != latm && atom[xatm].iat[n] != katm)
700	>	if (isbond(i,atom[xatm].iat[n]))
701	>	{
702	>	array[0] = i;
703	>	array[1] = jatm;
704	>	array[2] = katm;
705	>	array[3] = latm;
706	>	array[4] = xatm;
707	>	array[5] = atom[xatm].iat[n];
708	>	ksort(6,array);
709	>	if (is_ring66(array) == FALSE)
710	>	{
711	>	rings.r16[rings.nring6][0] = array[0];
712	>	rings.r16[rings.nring6][1] = array[1];
713	>	rings.r16[rings.nring6][2] = array[2];
714	>	rings.r16[rings.nring6][3] = array[3];
715	>	rings.r16[rings.nring6][4] = array[4];
716	>	rings.r16[rings.nring6][5] = array[5];
717	>	rings.nring6++;
718	>	if (rings.nring6 >= MAXATOM/6)
719	>	message_alert("Error. Too many 6 membered rings!","ERROR");
720	>	isix = aromatic_6(array);
721	>	if (isix == TRUE)
722	>	{
723	>	for (ij = 0; ij < 6; ij++)
724	>	atom[array[ij]].flags |= aromatic_mask;
725	>	}
726	>	}
727	>	}
728	>	}
729	>	}
730	>	}
731	>	}
732	>	}
733	>	}
734	>	}
735	>	}
736	>	}
737		}
738		}
497	–
498	–	/*   if (rings.nring3 != 0)
499	–	fprintf(pcmlogfile,"Number of three membered rings: %d\n",rings.nring3);
500	–	if (rings.nring4 != 0)
501	–	fprintf(pcmlogfile,"Number of four membered rings: %d\n",rings.nring4);
502	–	if (rings.nring5 != 0)
503	–	fprintf(pcmlogfile,"Number of five membered rings: %d\n",rings.nring5);
504	–	if (rings.nring6 != 0)
505	–	fprintf(pcmlogfile,"Number of six membered rings: %d\n",rings.nring6); */
506	–
739		}
740		/* =================================================== */
741		void ksort(int num, int array[])
#	Line 526 | Line 758
758		if (found == TRUE)
759		goto L_1;
760		}
761	+	/* --------------------------------------------------------- */
762	+	int aromatic_5(int *array)
763	+	{
764	+	int i,j,k, jatm, katm;
765	+	int nodbl, npi;
766	+	int ia, ib, ic;
767	+	int db[10];
768	+	int ihetero;
769	+	long int aromatic_mask, mask6;
770	+
771	+	aromatic_mask = (1 << AROMATIC_MASK);
772	+	mask6 = (1L << RING6);
773	+
774	+	npi = 0;
775	+	ihetero = 0;
776	+	for (i=0; i < 4; i++)
777	+	{
778	+	jatm = array[i];
779	+	for (j=i+1;j < 5; j++)
780	+	{
781	+	katm = array[j];
782	+	if (isbond(jatm,katm))
783	+	{
784	+	for (k=0; k < MAXIAT; k++)
785	+	{
786	+	if (atom[jatm].iat[k] == katm)
787	+	{
788	+	if (atom[jatm].bo[k] == 2)
789	+	{
790	+	db[npi] = i+j;
791	+	npi++;
792	+	}else if ( (atom[jatm].flags & aromatic_mask && atom[jatm].flags & mask6 )
793	+	&& (atom[katm].flags & aromatic_mask && atom[katm].flags & mask6 ))
794	+	{
795	+	db[npi] = i+j;
796	+	npi++;
797	+	}
798	+	}
799	+	}
800	+	}
801	+	}
802	+	}
803	+	for (i=0; i < 5; i++)
804	+	{
805	+	jatm = array[i];
806	+	if (atom[jatm].atomnum != 6)
807	+	{
808	+	nodbl = FALSE;
809	+	for(j=0; j < MAXIAT; j++)
810	+	{
811	+	if (atom[jatm].iat[j] != 0)
812	+	{
813	+	if (atom[jatm].bo[j] > 1 && atom[jatm].bo[j] != 9)
814	+	nodbl = TRUE;
815	+	}
816	+	}
817	+	if (nodbl == FALSE)
818	+	ihetero = jatm;
819	+	}
820	+	}
821	+	if (npi >= 2 && ihetero != 0)   // got an aromatic ring with heteroatom
822	+	return TRUE;
823	+
824	+	if (npi == 0)                   // no double bonds in ring
825	+	return FALSE;
826	+
827	+	if (npi == 1 && ihetero == 0)
828	+	return FALSE;
829	+
830	+	if (npi == 1)
831	+	{
832	+	if (db[0] == 1)
833	+	{
834	+	ia = array[2];
835	+	ib = array[3];
836	+	ic = array[4];
837	+	} else if (db[0] == 3)
838	+	{
839	+	ia = array[0];
840	+	ib = array[3];
841	+	ic = array[4];
842	+	} else if (db[0] == 4)
843	+	{
844	+	ia = array[1];
845	+	ib = array[2];
846	+	ic = array[3];
847	+	} else if (db[0] == 5)
848	+	{
849	+	ia = array[0];
850	+	ib = array[1];
851	+	ic = array[4];
852	+	} else if (db[0] == 7)
853	+	{
854	+	ia = array[0];
855	+	ib = array[1];
856	+	ic = array[2];
857	+	}
858	+	if (ia == ihetero)
859	+	{
860	+	for(i=0; i < rings.nring6; i++)
861	+	{
862	+	for (j=0; j < 6; j++)
863	+	{
864	+	if (rings.r16[i][j] == ib)
865	+	{
866	+	if (atom[ib].flags & aromatic_mask)
867	+	return TRUE;
868	+	}
869	+	if (rings.r16[i][j] == ic)
870	+	{
871	+	if (atom[ic].flags & aromatic_mask)
872	+	return TRUE;
873	+	}
874	+	}
875	+	}
876	+	} else if (ib == ihetero)
877	+	{
878	+	for(i=0; i < rings.nring6; i++)
879	+	{
880	+	for (j=0; j < 6; j++)
881	+	{
882	+	if (rings.r16[i][j] == ia)
883	+	{
884	+	if (atom[ia].flags & aromatic_mask)
885	+	return TRUE;
886	+	}
887	+	if (rings.r16[i][j] == ic)
888	+	{
889	+	if (atom[ic].flags & aromatic_mask)
890	+	return TRUE;
891	+	}
892	+	}
893	+	}
894	+	} else if (ic == ihetero)
895	+	{
896	+	for(i=0; i < rings.nring6; i++)
897	+	{
898	+	for (j=0; j < 6; j++)
899	+	{
900	+	if (rings.r16[i][j] == ib)
901	+	{
902	+	if (atom[ib].flags & aromatic_mask)
903	+	return TRUE;
904	+	}
905	+	if (rings.r16[i][j] == ia)
906	+	{
907	+	if (atom[ia].flags & aromatic_mask)
908	+	return TRUE;
909	+	}
910	+	}
911	+	}
912	+	}
913	+	}
914	+	return FALSE;
915	+	}
916	+	/* --------------------------------------------------------- */
917	+	int aromatic_6(int *array)
918	+	{
919	+	int i,j,k, ia,ib, idbl,kdbl;
920	+	int num, inarray[10];
921	+	long int aromatic_mask, mask6;
922	+
923	+	aromatic_mask = (1 << AROMATIC_MASK);
924	+	mask6 = (1L << RING6);
925	+	num = 0;
926	+	for (i=0; i < 10; i++)
927	+	inarray[i] = FALSE;
928	+
929	+	for (i=0; i < 5; i++)
930	+	{
931	+	ia = array[i];
932	+	for (j=i+1; j < 6; j++)
933	+	{
934	+	for (k=0; k < MAXIAT; k++)
935	+	{
936	+	if (atom[ia].iat[k] == array[j])
937	+	{
938	+	if (atom[ia].bo[k] == 2)
939	+	{
940	+	num++;
941	+	inarray[i] = TRUE;
942	+	inarray[j] = TRUE;
943	+	}
944	+	}
945	+	}
946	+	}
947	+	}
948	+	if (num == 3)
949	+	return TRUE;
950	+
951	+	if (num >= 1)
952	+	{
953	+	for(i=0; i < 5; i++)
954	+	{
955	+	if (inarray[i] == FALSE)
956	+	{
957	+	ia = array[i];
958	+	for(j=i+1;j < 6; j++)
959	+	{
960	+	if (inarray[j] == FALSE)
961	+	{
962	+	ib = array[j];
963	+	if ( (atom[ia].flags & aromatic_mask) && (atom[ib].flags & aromatic_mask))
964	+	{
965	+	num++;
966	+	if (num == 3)
967	+	return TRUE;
968	+	} else if (isbond(ia,ib))
969	+	{
970	+	idbl = FALSE;
971	+	kdbl = FALSE;
972	+	for(k=0; k < MAXIAT; k++)
973	+	{
974	+	if (atom[ia].iat[k] !=0 && atom[ia].bo[k] == 2)
975	+	{
976	+	if (atom[atom[ia].iat[k]].atomnum == 6 || atom[atom[ia].iat[k]].atomnum == 7)
977	+	{
978	+	if (atom[atom[ia].iat[k]].flags & mask6)
979	+	idbl = TRUE;
980	+	}
981	+	}
982	+	if (atom[ib].iat[k] !=0 && atom[ib].bo[k] == 2)
983	+	{
984	+	if (atom[atom[ib].iat[k]].atomnum == 6 || atom[atom[ib].iat[k]].atomnum == 7)
985	+	{
986	+	if (atom[atom[ib].iat[k]].flags & mask6)
987	+	kdbl = TRUE;
988	+	}
989	+	}
990	+	}
991	+	if (idbl == TRUE && kdbl == TRUE)
992	+	{
993	+	num++;
994	+	if (num == 3)
995	+	return TRUE;
996	+	}
997	+	}
998	+	inarray[i] = TRUE;
999	+	inarray[j] = TRUE;
1000	+	}
1001	+	}
1002	+	}
1003	+	}
1004	+	}
1005	+	return FALSE;
1006	+	}
1007

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