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root/freemol/trunk/src/mengine/src/pcmod.h
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# Line 24 | Line 24
24  
25   /*  PCMODEL specific definitions */
26  
27 < EXTERN struct t_atom {
27 > /* EXTERN struct t_atom {
28    int type[MAXATOM],tclass[MAXATOM],mmx_type[MAXATOM], mm3_type[MAXATOM], mmff_type[MAXATOM], atomnum[MAXATOM], use[MAXATOM];
29    int iat[MAXATOM][MAXIAT],bo[MAXATOM][MAXIAT];
30    long int flags[MAXATOM];
31    double x[MAXATOM], y[MAXATOM], z[MAXATOM], atomwt[MAXATOM];
32    double  charge[MAXATOM], formal_charge[MAXATOM], sigma_charge[MAXATOM], radius[MAXATOM];
33    char name[MAXATOM][3];
34 <  } atom;
34 >  } atom;  */
35 >
36 > typedef char LABEL[3];
37  
38 < /*EXTERN struct t_atom {
38 > EXTERN struct t_atom {
39    int *type, *tclass, *mmx_type, *mm3_type, *mmff_type, *atomnum, *use;
40    int **iat, **bo;
41    long int *flags;
42    double *x, *y, *z, *atomwt;
43    double *charge, *formal_charge, *sigma_charge, *radius;
44 <  char name[1000][3];
45 <  } atom; */
44 >  LABEL *name;
45 >  } atom;
46  
47  
48   EXTERN int              natom;

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