subroutine conf_compar(jcon,lprn,print_class) implicit real*8 (a-h,o-z) #ifdef MPI include "mpif.h" #endif include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' include 'DIMENSIONS.COMPAR' include 'DIMENSIONS.FREE' include 'COMMON.CONTROL' include 'COMMON.IOUNITS' include 'COMMON.COMPAR' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.VAR' include 'COMMON.PEPTCONT' include 'COMMON.CONTACTS1' include 'COMMON.HEADER' include 'COMMON.FREE' include 'COMMON.ENERGIES' #ifdef MPI include 'COMMON.MPI' #endif integer ilen external ilen logical lprn,print_class integer ncont_frag(mmaxfrag), & icont_frag(2,maxcont,mmaxfrag),ncontsc, & icontsc(1,maxcont),nsccont_frag(mmaxfrag), & isccont_frag(2,maxcont,mmaxfrag) integer isecstr(maxres) integer itemp(maxfrag) character*4 liczba double precision Epot c print *,"Enter conf_compar",jcon call angnorm12(rmsang) c Level 1: check secondary and supersecondary structure call elecont(lprn,ncont,icont,nnt,nct) if (lprn) then write (iout,*) "elecont finished" call flush(iout) endif call secondary2(lprn,.false.,ncont,icont,isecstr) if (lprn) then write (iout,*) "secondary2 finished" call flush(iout) endif call contact(lprn,ncontsc,icontsc,nnt,nct) if (lprn) then write(iout,*) "Assigning electrostatic contacts" call flush(iout) endif call contacts_between_fragments(lprn,3,ncont,icont,ncont_frag, & icont_frag) if (lprn) then write(iout,*) "Assigning sidechain contacts" call flush(iout) endif call contacts_between_fragments(lprn,3,ncontsc,icontsc, & nsccont_frag,isccont_frag) if (lprn) then write(iout,*) "--> After contacts_between_fragments" call flush(iout) endif do i=1,nlevel do j=1,isnfrag(nlevel+1) iclass(j,i)=0 enddo enddo do j=1,nfrag(1) ind = icant(j,j) if (lprn) then write (iout,'(80(1h=))') write (iout,*) "Level",1," fragment",j write (iout,'(80(1h=))') endif call flush(iout) rmsfrag(j,1)=rmscalc(0,1,j,jcon,lprn) c Compare electrostatic contacts in the current conf with that in the native c structure. if (lprn) write (iout,*) & "Comparing electrostatic contact map and local structure" call flush(iout) ncnat=ncont_frag_ref(ind) c write (iout,*) "before match_contact:",nc_fragm(j,1), c & nc_req_setf(j,1) c call flush(iout) call match_secondary(j,isecstr,nsec_match,lprn) if (lprn) write (iout,*) "Fragment",j," nsec_match", & nsec_match," length",len_frag(j,1)," min_len", & frac_sec*len_frag(j,1) if (nsec_match.lt.frac_sec*len_frag(j,1)) then iclass(j,1)=0 if (lprn) write (iout,*) "Fragment",j, & " has incorrect secondary structure" else iclass(j,1)=1 if (lprn) write (iout,*) "Fragment",j, & " has correct secondary structure" endif if (ielecont(j,1).gt.0) then call match_contact(ishif1,ishif2,nc_match,ncon_match, & ncont_frag_ref(ind),icont_frag_ref(1,1,ind), & ncont_frag(ind),icont_frag(1,1,ind), & j,n_shift(1,j,1),n_shift(2,j,1),nc_fragm(j,1), & nc_req_setf(j,1),istruct(j),.true.,lprn) else if (isccont(j,1).gt.0) then call match_contact(ishif1,ishif2,nc_match,ncon_match, & nsccont_frag_ref(ind),isccont_frag_ref(1,1,ind), & nsccont_frag(ind),isccont_frag(1,1,ind), & j,n_shift(1,j,1),n_shift(2,j,1),nc_fragm(j,1), & nc_req_setf(j,1),istruct(j),.true.,lprn) else if (iloc(j).gt.0) then c write (iout,*) "n_shif",n_shift(1,j,1),n_shift(2,j,1) call match_contact(ishif1,ishif2,nc_match,ncon_match, & 0,icont_frag_ref(1,1,ind), & ncont_frag(ind),icont_frag(1,1,ind), & j,n_shift(1,j,1),n_shift(2,j,1),nc_fragm(j,1), & 0,istruct(j),.true.,lprn) c write (iout,*) "n_shif",n_shift(1,j,1),n_shift(2,j,1) else ishif=0 nc_match=1 endif if (lprn) write (iout,*) "ishif1",ishif1," ishif2",ishif2 ishif=ishif1 qfrag(j,1)=qwolynes(1,j) if (iabs(ishif2).gt.iabs(ishif1)) ishif=ishif2 if (lprn) write (iout,*) "ishift",ishif," nc_match",nc_match c write (iout,*) "j",j," ishif",ishif," rms",rmsfrag(j,1) if (irms(j,1).gt.0) then if (rmsfrag(j,1).le.rmscutfrag(1,j,1)) then iclass_rms=2 ishifft_rms=0 else ishiff=0 rms=1.0d2 iclass_rms=0 do while (rms.gt.rmscutfrag(1,j,1) .and. & ishiff.lt.n_shift(1,j,1)) ishiff=ishiff+1 rms=rmscalc(-ishiff,1,j,jcon,lprn) c write(iout,*)"jcon,i,j,ishiff",jcon,i,j,-ishiff, c & " rms",rms," rmscut",rmscutfrag(1,j,1) if (lprn) write (iout,*) "rms",rmsfrag(j,1) if (rms.gt.rmscutfrag(1,j,1)) then rms=rmscalc(ishiff,1,j,jcon,lprn) c write (iout,*) "jcon,1,j,ishiff",jcon,1,j,ishiff, c & " rms",rms endif if (lprn) write (iout,*) "rms",rmsfrag(j,1) enddo c write (iout,*) "After loop: rms",rms, c & " rmscut",rmscutfrag(1,j,1) c write (iout,*) "iclass_rms",iclass_rms if (rms.le.rmscutfrag(1,j,1)) then ishifft_rms=ishiff rmsfrag(j,1)=rms iclass_rms=1 endif c write (iout,*) "iclass_rms",iclass_rms endif c write (iout,*) "ishif",ishif if (iabs(ishifft_rms).gt.iabs(ishif)) ishif=ishifft_rms else iclass_rms=1 endif c write (iout,*) "ishif",ishif," iclass",iclass(j,1), c & " iclass_rms",iclass_rms if (nc_match.gt.0 .and. iclass_rms.gt.0) then if (ishif.eq.0) then iclass(j,1)=iclass(j,1)+6 else iclass(j,1)=iclass(j,1)+2 endif endif ncont_nat(1,j,1)=nc_match ncont_nat(2,j,1)=ncon_match ishifft(j,1)=ishif c write (iout,*) "iclass",iclass(j,1) enddo c Next levels: Check arrangements of elementary fragments. do i=2,nlevel do j=1,nfrag(i) if (i .eq. 2) ind = icant(ipiece(1,j,i),ipiece(2,j,i)) if (lprn) then write (iout,'(80(1h=))') write (iout,*) "Level",i," fragment",j write (iout,'(80(1h=))') endif c If an elementary fragment doesn't exist, don't check higher hierarchy levels. do k=1,npiece(j,i) ik=ipiece(k,j,i) if (iclass(ik,1).eq.0) then iclass(j,i)=0 goto 12 endif enddo if (i.eq.2 .and. ielecont(j,i).gt.0) then iclass_con=0 ishifft_con=0 if (lprn) write (iout,*) & "Comparing electrostatic contact map: fragments", & ipiece(1,j,i),ipiece(2,j,i)," ind",ind call match_contact(ishif1,ishif2,nc_match,ncon_match, & ncont_frag_ref(ind),icont_frag_ref(1,1,ind), & ncont_frag(ind),icont_frag(1,1,ind), & j,n_shift(1,j,i),n_shift(2,j,i),nc_fragm(j,i), & nc_req_setf(j,i),2,.false.,lprn) ishif=ishif1 if (iabs(ishif2).gt.iabs(ishif1)) ishif=ishif2 if (nc_match.gt.0) then if (ishif.eq.0) then iclass_con=2 else iclass_con=1 endif endif ncont_nat(1,j,i)=nc_match ncont_nat(2,j,i)=ncon_match ishifft_con=ishif else if (i.eq.2 .and. isccont(j,i).gt.0) then iclass_con=0 ishifft_con=0 if (lprn) write (iout,*) & "Comparing sidechain contact map: fragments", & ipiece(1,j,i),ipiece(2,j,i)," ind",ind call match_contact(ishif1,ishif2,nc_match,ncon_match, & nsccont_frag_ref(ind),isccont_frag_ref(1,1,ind), & nsccont_frag(ind),isccont_frag(1,1,ind), & j,n_shift(1,j,i),n_shift(2,j,i),nc_fragm(j,i), & nc_req_setf(j,i),2,.false.,lprn) ishif=ishif1 if (iabs(ishif2).gt.iabs(ishif1)) ishif=ishif2 if (nc_match.gt.0) then if (ishif.eq.0) then iclass_con=2 else iclass_con=1 endif endif ncont_nat(1,j,i)=nc_match ncont_nat(2,j,i)=ncon_match ishifft_con=ishif else if (i.eq.2) then iclass_con=2 ishifft_con=0 endif if (i.eq.2) qfrag(j,2)=qwolynes(2,j) if (lprn) write (iout,*) & "Comparing rms: fragments", & (ipiece(k,j,i),k=1,npiece(j,i)) rmsfrag(j,i)=rmscalc(0,i,j,jcon,lprn) if (irms(j,i).gt.0) then iclass_rms=0 ishifft_rms=0 if (lprn) write (iout,*) "rms",rmsfrag(j,i) c write (iout,*) "i",i," j",j," rmsfrag",rmsfrag(j,i), c & " rmscutfrag",rmscutfrag(1,j,i) if (rmsfrag(j,i).le.rmscutfrag(1,j,i)) then iclass_rms=2 ishifft_rms=0 else ishif=0 rms=1.0d2 do while (rms.gt.rmscutfrag(1,j,i) .and. & ishif.lt.n_shift(1,j,i)) ishif=ishif+1 rms=rmscalc(-ishif,i,j,jcon,lprn) c print *,"jcon,i,j,ishif",jcon,i,j,-ishif," rms",rms if (lprn) write (iout,*) "rms",rmsfrag(j,i) if (rms.gt.rmscutfrag(1,j,i)) then rms=rmscalc(ishif,i,j,jcon,lprn) c print *,"jcon,i,j,ishif",jcon,i,j,ishif," rms",rms endif if (lprn) write (iout,*) "rms",rms enddo if (rms.le.rmscutfrag(1,j,i)) then ishifft_rms=ishif rmsfrag(j,i)=rms iclass_rms=1 endif endif endif if (irms(j,i).eq.0 .and. ielecont(j,i).eq.0 .and. & isccont(j,i).eq.0 ) then write (iout,*) "Error: no measure of comparison specified:", & " level",i," part",j stop endif if (lprn) & write (iout,*) "iclass_con",iclass_con," iclass_rms",iclass_rms if (i.eq.2) then iclass(j,i) = min0(iclass_con,iclass_rms) if (iabs(ishifft_rms).gt.iabs(ishifft_con)) then ishifft(j,i)=ishifft_rms else ishifft(j,i)=ishifft_con endif else if (i.gt.2) then iclass(j,i) = iclass_rms ishifft(j,i)= ishifft_rms endif 12 continue enddo enddo rms_nat=rmsnat(jcon) qnat=qwolynes(0,0) C Compute the structural class iscor=0 IF (.NOT. BINARY) THEN do i=1,nlevel IF (I.EQ.1) THEN do j=1,nfrag(i) itemp(j)=iclass(j,i) enddo do kk=-1,1 do j=1,nfrag(i) idig = 2*isnfrag(nlevel+1)-2*isnfrag(i)-kk*nfrag(i)-j iex = 2**idig im=mod(itemp(j),2) itemp(j)=itemp(j)/2 c write (iout,*) "i",i," j",j," idig",idig," iex",iex, c & " iclass",iclass(j,i)," im",im iscor=iscor+im*iex enddo enddo ELSE do j=1,nfrag(i) idig = 2*isnfrag(nlevel+1)-2*isnfrag(i)-j iex = 2**idig if (iclass(j,i).gt.0) then im=1 else im=0 endif c write (iout,*) "i",i," j",j," idig",idig," iex",iex, c & " iclass",iclass(j,i)," im",im iscor=iscor+im*iex enddo do j=1,nfrag(i) idig = 2*isnfrag(nlevel+1)-2*isnfrag(i)-nfrag(i)-j iex = 2**idig if (iclass(j,i).gt.1) then im=1 else im=0 endif c write (iout,*) "i",i," j",j," idig",idig," iex",iex, c & " iclass",iclass(j,i)," im",im iscor=iscor+im*iex enddo ENDIF enddo iscore=iscor ENDIF if (print_class) then #ifdef MPI write(istat,'(i6,$)') jcon+indstart(me)-1 write (istat,'(f10.2,$)') (potE(jcon,k),k=1,nParmSet), & -entfac(jcon) #else write(istat,'(i6,$)') jcon write (istat,'(f10.2,$)') (potE(jcon,k),k=1,nParmSet), & -entfac(jcon) #endif write (istat,'(f8.3,2f6.3,$)') & rms_nat,qnat,rmsang/(nres-3) do j=1,nlevel write(istat,'(1x,$,20(i3,$))') & (ncont_nat(1,k,j),k=1,nfrag(j)) if (j.lt.3) then write(istat,'(1x,$,20(f5.1,f5.2$))') & (rmsfrag(k,j),qfrag(k,j),k=1,nfrag(j)) else write(istat,'(1x,$,20(f5.1$))') & (rmsfrag(k,j),k=1,nfrag(j)) endif write(istat,'(1x,$,20(i1,$))') & (iclass(k,j),k=1,nfrag(j)) enddo if (binary) then write (istat,'(" ",$)') do j=1,nlevel write (istat,'(100(i1,$))')(iclass(k,j), & k=1,nfrag(j)) if (j.lt.nlevel) write(iout,'(".",$)') enddo write (istat,*) else write (istat,'(i10)') iscore endif endif RETURN END