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root/freemol/trunk/src/mengine/src/rings.c
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# Line 3 | Line 3
3   #include "pcwin.h"
4   #include "pcmod.h"
5   #include "rings.h"
6 + #include "utility.h"
7  
8   int have_ring3(void);
9   int have_ring4(void);
# Line 29 | Line 30
30   int is_cyclo6(int, int *);
31   int find_rsize(int, int);
32   void get_rsize(int,int,int,int *);
33 < int aromatic_5(int *array,long int *flags,int *atomnum,int (*)[MAXIAT],int (*)[MAXIAT]);
34 < int aromatic_6(int *,long int *flags,int *atomnum,int (*)[MAXIAT],int (*)[MAXIAT]);
35 < void get_rings(int natom,int (*)[MAXIAT],long int *flags);
33 > int aromatic_5(int *array,long int *flags,int *atomnum,int **,int **);
34 > int aromatic_6(int *,long int *flags,int *atomnum,int **,int **);
35 > void get_rings(int natom,int **iat,long int *flags);
36 > void allocate_rings(int niatom);
37 >
38 > // ===========================
39 > void allocate_rings(int niatom)
40 > {
41 >  rings.nring3 = 0;
42 >  rings.nring4 = 0;
43 >  rings.nring5 = 0;
44 >  rings.nring6 = 0;
45 >  rings.r13 = imatrix(0,(niatom+10)/3, 0,3);
46 >  rings.r14 = imatrix(0,(niatom+10)/4, 0,4);
47 >  rings.r15 = imatrix(0,(niatom+10)/5, 0,5);
48 >  rings.r16 = imatrix(0,(niatom+10)/2, 0,6);
49 > }
50   // ======================
51   int have_ring3()
52   {
# Line 540 | Line 555
555      return (FALSE);
556   }
557   /* -------------------------------------------------------- */    
558 < void get_rings(int natom,int iat[MAXATOM][MAXIAT],long int *flags)
558 > void get_rings(int natom,int **iat,long int *flags)
559   {
560    int i,j, add_ring, k, l, m, n,ij,isix;
561     int jatm,katm,latm,matm,xatm;
# Line 791 | Line 806
806         goto L_1;
807   }
808   /* --------------------------------------------------------- */
809 < int aromatic_5(int *array,long int *flags,int *atomnum,int iat[MAXATOM][MAXIAT],int bo[MAXATOM][MAXIAT])
809 > int aromatic_5(int *array,long int *flags,int *atomnum,int **iat,int **bo)
810   {
811      int i,j,k, jatm, katm;
812      int nodbl, npi;
# Line 946 | Line 961
961      return FALSE;                  
962   }
963   /* --------------------------------------------------------- */
964 < int aromatic_6(int *array,long int *flags,int *atomnum,int iat[MAXATOM][MAXIAT],int bo[MAXATOM][MAXIAT])
964 > int aromatic_6(int *array,long int *flags,int *atomnum,int **iat,int **bo)
965   {
966      int i,j,k, ia,ib, idbl,kdbl;
967      int num, inarray[10];

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