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#define EXTERN extern |
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|
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#include "pcwin.h" |
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#include "pcmod.h" |
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|
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|
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struct t_attached { |
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int *n13, *n14; |
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int **i13, **i14; //**i13[12][MAXATOM ], **i14[144][MAXATOM ]; |
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} attached; |
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|
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EXTERN struct t_minim_control { |
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int type, method, field, added_const; |
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char added_path[256],added_name[256]; |
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} minim_control; |
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|
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void attach(void); |
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|
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void attach() |
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{ |
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int i,j,k,m,p; |
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int jj,kk,mm, jji; |
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|
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for (i=1; i <= natom; i++) |
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{ |
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attached.n13[i] = 0; |
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for (j=0; j < MAXIAT; j++) |
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{ |
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jj = atom[i].iat[j]; |
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jji = 0; |
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for (mm = 0; mm < MAXIAT; mm++) |
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{ |
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if (atom[jj].iat[mm] != 0 && atom[jj].bo[mm] != 9) |
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jji++; |
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} |
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|
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if ( atom[jj].type < 300 && jji < 7 ) |
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{ |
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if (jj != 0 && atom[i].bo[j] != 9) |
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{ |
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for(k=0; k < MAXIAT; k++) |
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{ |
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kk = atom[jj].iat[k]; |
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if (kk != i && kk != 0 && atom[jj].bo[k] != 9) |
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{ |
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for (m=0; m < MAXIAT; m++) |
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{ |
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if (kk == atom[i].iat[m]) |
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break; |
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} |
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attached.i13[attached.n13[i]][i] = kk; |
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attached.n13[i]++; |
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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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// find 14 relations |
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for (i=1; i <= natom; i++) |
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{ |
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attached.n14[i] = 0; |
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for (j=0; j < MAXIAT; j++) |
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{ |
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jj = atom[i].iat[j]; |
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if (jj != 0 && atom[i].bo[j] != 9 && atom[jj].type < 300) |
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{ |
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for(k=0; k < MAXIAT; k++) |
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{ |
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kk = atom[jj].iat[k]; |
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if (kk != 0 && atom[jj].bo[k] != 9 && atom[kk].type < 300) |
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{ |
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for (m = 0; m < MAXIAT; m++) |
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{ |
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mm = atom[kk].iat[m]; |
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if (mm != i && mm != 0 && atom[kk].bo[m] != 9) |
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{ |
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for (p=0; p < MAXIAT; p++) |
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{ |
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if (mm == atom[i].iat[p]) |
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goto L_20; |
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} |
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for (p=0; p < attached.n13[i]; p++) |
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{ |
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if (mm == attached.i13[p][i]) |
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goto L_20; |
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} |
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attached.i14[attached.n14[i]][i] = mm; |
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attached.n14[i]++; |
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} |
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L_20: |
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continue; |
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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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} |
