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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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#include "utility.h" |
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|
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void getvec(void); |
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void revec(void); |
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void xaxis(float *, float *, float *); |
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void xyplan(float *, float *, float *); |
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void chain(int,int, int); |
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void message_alert(char *, char *); |
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void epimer(void); |
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|
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void epimer() |
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{ |
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int i, ii, izaxis, natm1, natm2, natm3, natm4, natm5; |
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float xa, ya, za, zdif1, zdif2; |
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long int mask; |
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|
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if (selatom[1] == 0 || selatom[2] == 0 || selatom[3] == 0 ) |
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{ |
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message_alert("You must select three atoms - center and two attachments - for epimer","Epimer Setup"); |
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return; |
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} |
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natm1 = selatom[1]; |
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natm2 = selatom[2]; |
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natm3 = selatom[3]; |
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|
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getvec(); |
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|
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natm4 = 0; |
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natm5 = 0; |
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for( i = 0; i < MAXIAT; i++ ) |
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{ |
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if( atom[natm1].iat[i] != 0 && atom[natm1].iat[i] != natm1 && |
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atom[natm1].iat[i] != natm2 && atom[natm1].iat[i] != natm3 ) |
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{ |
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if( !natm4 ) |
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{ |
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natm4 = atom[natm1].iat[i]; |
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} |
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else |
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{ |
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if( !natm5 ) |
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natm5 = atom[natm1].iat[i]; |
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} |
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} |
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} |
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|
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xa = atom[natm1].x; |
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ya = atom[natm1].y; |
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za = atom[natm1].z; |
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for( ii = 1; ii <= natom; ii++ ) |
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{ |
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atom[ii].x -= xa; |
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atom[ii].y -= ya; |
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atom[ii].z -= za; |
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} |
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zdif1 = atom[natm2].z - atom[natm3].z; |
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zdif2 = atom[natm4].z - atom[natm5].z; |
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if( zdif1 < 0.0 ) |
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zdif1 = -zdif1; |
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if( zdif2 < 0.0 ) |
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zdif2 = -zdif2; |
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izaxis = 0; |
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if( zdif2 < zdif1 ) |
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izaxis = 1; |
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if( izaxis ) |
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{ |
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xa = atom[natm5].x; |
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ya = atom[natm5].y; |
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za = atom[natm5].z; |
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for( ii = 1; ii <= natom; ii++ ) |
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{ |
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atom[ii].x -= xa; |
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atom[ii].y -= ya; |
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atom[ii].z -= za; |
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} |
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xa = atom[natm4].x; |
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ya = atom[natm4].y; |
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za = atom[natm4].z; |
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|
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/* *** now place these two atoms "natm1, natm4" on x-axis *** */ |
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xaxis( &xa, &ya, &za ); |
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xa = atom[natm1].x; |
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ya = atom[natm1].y; |
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za = atom[natm1].z; |
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/* *** now place the two atoms "namt1, natm3" on xy-plane *** */ |
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xyplan( &xa, &ya, &za ); |
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} |
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xa = atom[natm2].x; |
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ya = atom[natm2].y; |
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za = atom[natm2].z; |
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for( ii = 1; ii <= natom; ii++ ) |
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{ |
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atom[ii].x -= xa; |
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atom[ii].y -= ya; |
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atom[ii].z -= za; |
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} |
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xa = atom[natm3].x; |
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ya = atom[natm3].y; |
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za = atom[natm3].z; |
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/* *** now place these two atoms "natm2, natm3" on x-axis *** */ |
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xaxis( &xa, &ya, &za ); |
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xa = atom[natm1].x; |
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ya = atom[natm1].y; |
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za = atom[natm1].z; |
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/* *** now place the two atoms "namt1, natm3" on xy-plane *** */ |
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xyplan( &xa, &ya, &za ); |
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/* place natm1 (chiral center) at 0,0,0 */ |
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xa = atom[natm1].x; |
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ya = atom[natm1].y; |
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za = atom[natm1].z; |
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for( ii = 1; ii <= natom; ii++ ) |
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{ |
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atom[ii].x -= xa; |
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atom[ii].y -= ya; |
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atom[ii].z -= za; |
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} |
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/* find and reflect x coord of all atoms attached to natm and natm2 */ |
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|
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mask = (1 << DOT_SURF); |
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for( ii = 1; ii <= natom; ii++ ) |
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atom[ii].substr[0] &= ~mask ; |
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|
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|
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chain( natm2, natm1, DOT_SURF); |
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for( ii = 1; ii <= natom; ii++ ) |
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{ |
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atom[ii].flags &= ~mask; |
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if( atom[ii].substr[0] & mask) |
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{ |
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atom[ii].flags |= mask; |
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atom[ii].x = -atom[ii].x; |
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atom[ii].z = -atom[ii].z; |
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} |
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} |
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|
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for( ii = 1; ii <= natom; ii++ ) |
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atom[ii].substr[0] &= ~mask ; |
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chain( natm3, natm1, DOT_SURF ); |
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|
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for( ii = 1; ii <= natom; ii++ ) |
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{ |
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if( (atom[ii].substr[0] & mask) && !(atom[ii].flags & mask) ) |
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{ |
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atom[ii].flags |= mask; |
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atom[ii].x = -atom[ii].x; |
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atom[ii].z = -atom[ii].z; |
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} |
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} |
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if( !(atom[natm2].flags & mask) ) |
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{ |
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atom[natm2].x = -atom[natm2].x; |
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atom[natm2].z = -atom[natm2].z; |
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} |
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if( !(atom[natm3].flags & mask) ) |
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{ |
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atom[natm3].x = -atom[natm3].x; |
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atom[natm3].z = -atom[natm3].z; |
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} |
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/* reorient structure by rotating plane and the axis */ |
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revec(); |
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return; |
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} |
