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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 "torsions.h" |
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|
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int isbond(int, int); |
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void get_torsions(void); |
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void message_alert(char *, char *); |
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int is_linear(int); |
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|
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struct t_allene { |
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int nallene, ntor[10]; |
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} allene; |
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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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int is_allene(int i, int j, int k, int l) |
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{ |
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if (atom[i].mmx_type == 2 && atom[j].mmx_type == 4 && atom[k].mmx_type == 2) |
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return FALSE; |
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if (atom[j].mmx_type == 2 && atom[k].mmx_type == 4 && atom[l].mmx_type == 2) |
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return FALSE; |
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return TRUE; |
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} |
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// ================================================== |
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int is_linear(int ia) |
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{ |
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if (atom[ia].mmx_type == 4 || atom[ia].mmx_type == 10) |
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return TRUE; |
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if (atom[ia].mmff_type == 53) |
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return TRUE; |
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return FALSE; |
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} |
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// ================================== |
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void get_torsions() |
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{ |
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int i, j, k, l,m; |
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int ia1, ia2, nRc; |
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int katm, latm; |
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|
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torsions.ntor = 0; |
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allene.nallene = 0; |
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for (i=1; i <=natom; i++) |
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{ |
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ia1 = i; |
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for(j=0; j< MAXIAT; j++) |
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{ |
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if (atom[i].iat[j] != 0 && isbond(i,atom[i].iat[j]) && atom[atom[i].iat[j]].type < 300 ) |
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{ |
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ia2 = atom[i].iat[j]; |
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if (is_linear(ia2) == FALSE) |
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{ |
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for(k=0; k<MAXIAT; k++) |
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{ |
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if (atom[ia2].iat[k] != 0 && isbond(atom[i].iat[j],atom[atom[i].iat[j]].iat[k]) && atom[atom[i].iat[j]].type < 300 ) |
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{ |
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katm = atom[atom[i].iat[j]].iat[k]; |
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if (isbond(ia2,katm) && atom[katm].type < 300 ) |
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{ |
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if (i != katm) |
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{ |
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for(l=0; l<MAXIAT; l++) |
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{ |
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if (isbond(katm,atom[katm].iat[l]) && !is_linear(katm) ) |
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{ |
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latm = atom[katm].iat[l]; |
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nRc = is_allene(i,atom[i].iat[j],katm,latm); |
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if ( (latm != atom[i].iat[j]) && (latm >i) && nRc) |
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{ |
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torsions.i14[torsions.ntor][0] = i; |
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torsions.i14[torsions.ntor][1] = atom[i].iat[j]; |
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torsions.i14[torsions.ntor][2] = katm; |
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torsions.i14[torsions.ntor][3] = latm; |
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torsions.ntor++; |
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if (torsions.ntor > MAXTOR) |
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{ |
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message_alert("Too many torsions. PCMODEL will now exit","Torsion Setup"); |
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fprintf(pcmlogfile,"Too many torsions in torsion setup.\n"); |
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exit(0); |
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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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} |
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} |
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} |
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} |
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} |
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} |
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// look for allenes |
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for (i=1; i <= natom; i++) |
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{ |
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if (atom[i].mmx_type == 4) |
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{ |
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if (atom[i].bo[0] == 2 && atom[i].bo[1] == 2) // got an cummulene |
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{ |
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if (atom[atom[i].iat[0]].mmx_type == 2 && atom[atom[i].iat[1]].mmx_type == 2) // got an allene |
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{ |
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katm = atom[i].iat[0]; |
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latm = atom[i].iat[1]; |
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if (atom[katm].iat[0] == i) |
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{ |
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j = atom[katm].iat[1]; |
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k = atom[katm].iat[2]; |
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}else if (atom[katm].iat[1] == i) |
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{ |
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j = atom[katm].iat[0]; |
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k = atom[katm].iat[2]; |
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}else if (atom[katm].iat[2] == i) |
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{ |
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j = atom[katm].iat[1]; |
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k = atom[katm].iat[2]; |
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} |
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|
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if (atom[latm].iat[0] == i) |
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{ |
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l = atom[latm].iat[1]; |
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m = atom[latm].iat[2]; |
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}else if (atom[katm].iat[1] == i) |
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{ |
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l = atom[latm].iat[0]; |
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m = atom[latm].iat[2]; |
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}else if (atom[katm].iat[2] == i) |
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{ |
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l = atom[latm].iat[1]; |
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m = atom[latm].iat[2]; |
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} |
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torsions.i14[torsions.ntor][0] = j; |
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torsions.i14[torsions.ntor][1] = katm; |
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torsions.i14[torsions.ntor][2] = latm; |
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torsions.i14[torsions.ntor][3] = l; |
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allene.ntor[allene.nallene] = torsions.ntor; |
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allene.nallene++; |
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torsions.ntor++; |
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|
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torsions.i14[torsions.ntor][0] = j; |
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torsions.i14[torsions.ntor][1] = katm; |
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torsions.i14[torsions.ntor][2] = latm; |
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torsions.i14[torsions.ntor][3] = m; |
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allene.ntor[allene.nallene] = torsions.ntor; |
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allene.nallene++; |
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torsions.ntor++; |
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|
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torsions.i14[torsions.ntor][0] = k; |
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torsions.i14[torsions.ntor][1] = katm; |
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torsions.i14[torsions.ntor][2] = latm; |
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torsions.i14[torsions.ntor][3] = l; |
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allene.ntor[allene.nallene] = torsions.ntor; |
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allene.nallene++; |
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torsions.ntor++; |
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|
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torsions.i14[torsions.ntor][0] = k; |
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torsions.i14[torsions.ntor][1] = katm; |
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torsions.i14[torsions.ntor][2] = latm; |
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torsions.i14[torsions.ntor][3] = m; |
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allene.ntor[allene.nallene] = torsions.ntor; |
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allene.nallene++; |
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torsions.ntor++; |
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if (torsions.ntor > MAXTOR) |
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{ |
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message_alert("Too many allene torsions. PCMODEL will now exit","Torsion Setup"); |
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fprintf(pcmlogfile,"Too many allene torsions in torsion setup.\n"); |
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} |
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if (allene.nallene > 10) |
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{ |
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message_alert("Too many allene torsions. PCMODEL will now exit","Torsion Setup"); |
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fprintf(pcmlogfile,"Too many allene torsions in torsion setup.\n"); |
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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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// ====================================================================== |
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void max_torsions() |
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{ |
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int i, j, k, l; |
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int ia1, ia2; |
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int katm, latm; |
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|
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torsions.ntor = 0; |
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for (i=1; i <=natom; i++) |
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{ |
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ia1 = i; |
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for(j=0; j< MAXIAT; j++) |
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{ |
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if (isbond(i,atom[i].iat[j]) ) |
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{ |
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ia2 = atom[i].iat[j]; |
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for(k=0; k<MAXIAT; k++) |
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{ |
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if (isbond(atom[i].iat[j],atom[atom[i].iat[j]].iat[k]) ) |
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{ |
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katm = atom[atom[i].iat[j]].iat[k]; |
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if (i != katm) |
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{ |
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for(l=0; l<MAXIAT; l++) |
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{ |
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if (isbond(katm,atom[katm].iat[l]) ) |
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{ |
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latm = atom[katm].iat[l]; |
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if ( (latm != atom[i].iat[j]) && (latm >i) ) |
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{ |
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torsions.ntor++; |
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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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} |
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} |
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} |
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// find allenes |
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for (i=0; i <= natom; i++) |
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{ |
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if (atom[i].mmx_type == 4) |
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{ |
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if (atom[i].bo[0] == 2 && atom[i].bo[1] == 2) |
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{ |
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if (atom[atom[i].iat[0]].mmx_type == 2 && atom[atom[i].iat[1]].mmx_type == 2) |
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{ |
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torsions.ntor += 4; |
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} |
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} |
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} |
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} |
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} |
