subroutine readpdb C Read the PDB file and convert the peptide geometry into virtual-chain C geometry. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.LOCAL' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.GEO' include 'COMMON.NAMES' include 'COMMON.CONTROL' include 'COMMON.DISTFIT' include 'COMMON.SETUP' character*3 seq,atom,res character*80 card dimension sccor(3,20) double precision e1(3),e2(3),e3(3) integer rescode,iterter(maxres),cou logical fail do i=1,maxres iterter(i)=0 enddo ibeg=1 lsecondary=.false. nhfrag=0 nbfrag=0 do read (ipdbin,'(a80)',end=10) card if (card(:5).eq.'HELIX') then nhfrag=nhfrag+1 lsecondary=.true. read(card(22:25),*) hfrag(1,nhfrag) read(card(34:37),*) hfrag(2,nhfrag) endif if (card(:5).eq.'SHEET') then nbfrag=nbfrag+1 lsecondary=.true. read(card(24:26),*) bfrag(1,nbfrag) read(card(35:37),*) bfrag(2,nbfrag) crc---------------------------------------- crc to be corrected !!! bfrag(3,nbfrag)=bfrag(1,nbfrag) bfrag(4,nbfrag)=bfrag(2,nbfrag) crc---------------------------------------- endif if (card(:3).eq.'END') then goto 10 else if (card(:3).eq.'TER') then C End current chain ires_old=ires+2 itype(ires_old-1)=ntyp1 iterter(ires_old-1)=1 itype(ires_old)=ntyp1 iterter(ires_old)=1 ibeg=2 write (iout,*) "Chain ended",ires,ishift,ires_old if (unres_pdb) then do j=1,3 dc(j,ires)=sccor(j,iii) enddo else call sccenter(ires,iii,sccor) endif endif C Fish out the ATOM cards. if (index(card(1:4),'ATOM').gt.0) then read (card(14:16),'(a3)') atom if (atom.eq.'CA' .or. atom.eq.'CH3') then C Calculate the CM of the preceding residue. if (ibeg.eq.0) then if (unres_pdb) then do j=1,3 dc(j,ires+nres)=sccor(j,iii) enddo else call sccenter(ires,iii,sccor) endif endif C Start new residue. c write (iout,'(a80)') card read (card(23:26),*) ires read (card(18:20),'(a3)') res if (ibeg.eq.1) then ishift=ires-1 if (res.ne.'GLY' .and. res.ne. 'ACE') then ishift=ishift-1 itype(1)=ntyp1 endif c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift ibeg=0 else if (ibeg.eq.2) then c Start a new chain ishift=-ires_old+ires-1 c write (iout,*) "New chain started",ires,ishift ibeg=0 endif ires=ires-ishift c write (2,*) "ires",ires," ishift",ishift if (res.eq.'ACE') then itype(ires)=10 else itype(ires)=rescode(ires,res,0) endif read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3) if(me.eq.king.or..not.out1file) & write (iout,'(2i3,2x,a,3f8.3)') & ires,itype(ires),res,(c(j,ires),j=1,3) iii=1 do j=1,3 sccor(j,iii)=c(j,ires) enddo else if (atom.ne.'O '.and.atom(1:1).ne.'H' .and. & atom.ne.'N ' .and. atom.ne.'C ') then iii=iii+1 read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3) endif endif enddo 10 if(me.eq.king.or..not.out1file) & write (iout,'(a,i5)') ' Nres: ',ires C Calculate dummy residue coordinates inside the "chain" of a multichain C system nres=ires do i=2,nres-1 write (iout,*) i,itype(i),itype(i+1) if (itype(i).eq.ntyp1.and.iterter(i).eq.1) then if (itype(i+1).eq.ntyp1.and.iterter(i+1).eq.1 ) then C 16/01/2014 by Adasko: Adding to dummy atoms in the chain C first is connected prevous chain (itype(i+1).eq.ntyp1)=true C second dummy atom is conected to next chain itype(i+1).eq.ntyp1=false if (unres_pdb) then C 2/15/2013 by Adam: corrected insertion of the last dummy residue print *,i,'tu dochodze' call refsys(i-3,i-2,i-1,e1,e2,e3,fail) if (fail) then e2(1)=0.0d0 e2(2)=1.0d0 e2(3)=0.0d0 endif !fail print *,i,'a tu?' do j=1,3 c(j,i)=c(j,i-1)-1.9d0*e2(j) enddo else !unres_pdb do j=1,3 dcj=(c(j,i-2)-c(j,i-3))/2.0 if (dcj.eq.0) dcj=1.23591524223 c(j,i)=c(j,i-1)+dcj c(j,nres+i)=c(j,i) enddo endif !unres_pdb else !itype(i+1).eq.ntyp1 if (unres_pdb) then C 2/15/2013 by Adam: corrected insertion of the first dummy residue call refsys(i+1,i+2,i+3,e1,e2,e3,fail) if (fail) then e2(1)=0.0d0 e2(2)=1.0d0 e2(3)=0.0d0 endif do j=1,3 c(j,i)=c(j,i+1)-1.9d0*e2(j) enddo else !unres_pdb do j=1,3 dcj=(c(j,i+3)-c(j,i+2))/2.0 if (dcj.eq.0) dcj=1.23591524223 c(j,i)=c(j,i+1)-dcj c(j,nres+i)=c(j,i) enddo endif !unres_pdb endif !itype(i+1).eq.ntyp1 endif !itype.eq.ntyp1 enddo C Calculate the CM of the last side chain. if (unres_pdb) then do j=1,3 dc(j,ires)=sccor(j,iii) enddo else call sccenter(ires,iii,sccor) endif nsup=nres nstart_sup=1 if (itype(nres).ne.10) then nres=nres+1 itype(nres)=ntyp1 if (unres_pdb) then C 2/15/2013 by Adam: corrected insertion of the last dummy residue call refsys(nres-3,nres-2,nres-1,e1,e2,e3,fail) if (fail) then e2(1)=0.0d0 e2(2)=1.0d0 e2(3)=0.0d0 endif do j=1,3 c(j,nres)=c(j,nres-1)-1.9d0*e2(j) enddo else do j=1,3 dcj=(c(j,nres-2)-c(j,nres-3))/2.0 if (dcj.eq.0) dcj=1.23591524223 c(j,nres)=c(j,nres-1)+dcj c(j,2*nres)=c(j,nres) enddo endif endif do i=2,nres-1 do j=1,3 c(j,i+nres)=dc(j,i) enddo enddo do j=1,3 c(j,nres+1)=c(j,1) c(j,2*nres)=c(j,nres) enddo if (itype(1).eq.ntyp1) then nsup=nsup-1 nstart_sup=2 if (unres_pdb) then C 2/15/2013 by Adam: corrected insertion of the first dummy residue call refsys(2,3,4,e1,e2,e3,fail) if (fail) then e2(1)=0.0d0 e2(2)=1.0d0 e2(3)=0.0d0 endif do j=1,3 c(j,1)=c(j,2)-1.9d0*e2(j) enddo else do j=1,3 dcj=(c(j,4)-c(j,3))/2.0 c(j,1)=c(j,2)-dcj c(j,nres+1)=c(j,1) enddo endif endif C Calculate internal coordinates. if(me.eq.king.or..not.out1file)then do ires=1,nres write (iout,'(2i3,2x,a,3f8.3,5x,3f8.3)') & ires,itype(ires),restyp(itype(ires)),(c(j,ires),j=1,3), & (c(j,nres+ires),j=1,3) enddo endif C print *,"before int_from_cart" call int_from_cart(.true.,.false.) call sc_loc_geom(.true.) do i=1,nres thetaref(i)=theta(i) phiref(i)=phi(i) enddo do i=1,nres-1 do j=1,3 dc(j,i)=c(j,i+1)-c(j,i) dc_norm(j,i)=dc(j,i)*vbld_inv(i+1) enddo enddo do i=2,nres-1 do j=1,3 dc(j,i+nres)=c(j,i+nres)-c(j,i) dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres) enddo c write (iout,*) i,(dc(j,i+nres),j=1,3),(dc_norm(j,i+nres),j=1,3), c & vbld_inv(i+nres) enddo c call chainbuild C Copy the coordinates to reference coordinates C Splits to single chain if occurs kkk=1 lll=0 cou=1 do i=1,nres lll=lll+1 cc write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) if (i.gt.1) then if ((itype(i-1).eq.ntyp1).and.(i.gt.2)) then chain_length=lll-1 kkk=kkk+1 c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) lll=1 endif endif do j=1,3 cref(j,i,cou)=c(j,i) cref(j,i+nres,cou)=c(j,i+nres) if (i.le.nres) then chain_rep(j,lll,kkk)=c(j,i) chain_rep(j,lll+nres,kkk)=c(j,i+nres) endif enddo enddo write (iout,*) chain_length if (chain_length.eq.0) chain_length=nres do j=1,3 chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1) chain_rep(j,chain_length+nres,symetr) &=chain_rep(j,chain_length+nres,1) enddo c diagnostic c write (iout,*) "spraw lancuchy",chain_length,symetr c do i=1,4 c do kkk=1,chain_length c write (iout,*) itype(kkk),(chain_rep(j,kkk,i), j=1,3) c enddo c enddo c enddiagnostic C makes copy of chains write (iout,*) "symetr", symetr if (symetr.gt.1) then call permut(symetr) nperm=1 do i=1,symetr nperm=nperm*i enddo do i=1,nperm write(iout,*) (tabperm(i,kkk),kkk=1,4) enddo do i=1,nperm cou=0 do kkk=1,symetr icha=tabperm(i,kkk) c write (iout,*) i,icha do lll=1,chain_length cou=cou+1 if (cou.le.nres) then do j=1,3 kupa=mod(lll,chain_length) iprzes=(kkk-1)*chain_length+lll if (kupa.eq.0) kupa=chain_length c write (iout,*) "kupa", kupa cref(j,iprzes,i)=chain_rep(j,kupa,icha) cref(j,iprzes+nres,i)=chain_rep(j,kupa+nres,icha) enddo endif enddo enddo enddo endif C-koniec robienia kopii c diag do kkk=1,nperm write (iout,*) "nowa struktura", nperm do i=1,nres write (iout,110) restyp(itype(i)),i,cref(1,i,kkk), &cref(2,i,kkk), &cref(3,i,kkk),cref(1,nres+i,kkk), &cref(2,nres+i,kkk),cref(3,nres+i,kkk) enddo 100 format (//' alpha-carbon coordinates ', & ' centroid coordinates'/ 1 ' ', 6X,'X',11X,'Y',11X,'Z', & 10X,'X',11X,'Y',11X,'Z') 110 format (a,'(',i3,')',6f12.5) enddo cc enddiag do j=1,nbfrag do i=1,4 bfrag(i,j)=bfrag(i,j)-ishift enddo enddo do j=1,nhfrag do i=1,2 hfrag(i,j)=hfrag(i,j)-ishift enddo enddo return end c--------------------------------------------------------------------------- subroutine int_from_cart(lside,lprn) implicit real*8 (a-h,o-z) include 'DIMENSIONS' #ifdef MPI include "mpif.h" #endif include 'COMMON.LOCAL' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.GEO' include 'COMMON.NAMES' include 'COMMON.CONTROL' include 'COMMON.SETUP' character*3 seq,atom,res character*80 card dimension sccor(3,20) integer rescode logical lside,lprn #ifdef MPI if(me.eq.king.or..not.out1file)then #endif if (lprn) then write (iout,'(/a)') & 'Internal coordinates calculated from crystal structure.' if (lside) then write (iout,'(8a)') ' Res ',' dvb',' Theta', & ' Phi',' Dsc_id',' Dsc',' Alpha', & ' Omega' else write (iout,'(4a)') ' Res ',' dvb',' Theta', & ' Phi' endif endif #ifdef MPI endif #endif do i=1,nres-1 iti=itype(i) if (iti.ne.ntyp1 .and. itype(i+1).ne.ntyp1 .and. & (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0)) then write (iout,'(a,i4)') 'Bad Cartesians for residue',i ctest stop endif vbld(i+1)=dist(i,i+1) vbld_inv(i+1)=1.0d0/vbld(i+1) if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1) if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1) enddo c if (unres_pdb) then c if (itype(1).eq.21) then c theta(3)=90.0d0*deg2rad c phi(4)=180.0d0*deg2rad c vbld(2)=3.8d0 c vbld_inv(2)=1.0d0/vbld(2) c endif c if (itype(nres).eq.21) then c theta(nres)=90.0d0*deg2rad c phi(nres)=180.0d0*deg2rad c vbld(nres)=3.8d0 c vbld_inv(nres)=1.0d0/vbld(2) c endif c endif print *,"A TU2" if (lside) then do i=2,nres-1 do j=1,3 c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) & +(c(j,i+1)-c(j,i))*vbld_inv(i+1)) enddo iti=itype(i) di=dist(i,nres+i) vbld(i+nres)=di if (itype(i).ne.10) then vbld_inv(i+nres)=1.0d0/di else vbld_inv(i+nres)=0.0d0 endif if (iti.ne.10) then alph(i)=alpha(nres+i,i,maxres2) omeg(i)=beta(nres+i,i,maxres2,i+1) endif if(me.eq.king.or..not.out1file)then if (lprn) & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,vbld(i), & rad2deg*theta(i),rad2deg*phi(i),dsc(iti),vbld(nres+i), & rad2deg*alph(i),rad2deg*omeg(i) endif enddo else if (lprn) then do i=2,nres iti=itype(i) if(me.eq.king.or..not.out1file) & write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1), & rad2deg*theta(i),rad2deg*phi(i) enddo endif return end c------------------------------------------------------------------------------- subroutine sc_loc_geom(lprn) implicit real*8 (a-h,o-z) include 'DIMENSIONS' #ifdef MPI include "mpif.h" #endif include 'COMMON.LOCAL' include 'COMMON.VAR' include 'COMMON.CHAIN' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.GEO' include 'COMMON.NAMES' include 'COMMON.CONTROL' include 'COMMON.SETUP' double precision x_prime(3),y_prime(3),z_prime(3) logical lprn do i=1,nres-1 do j=1,3 dc_norm(j,i)=vbld_inv(i+1)*(c(j,i+1)-c(j,i)) enddo enddo do i=2,nres-1 if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i)) enddo else do j=1,3 dc_norm(j,i+nres)=0.0d0 enddo endif enddo do i=2,nres-1 costtab(i+1) =dcos(theta(i+1)) sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1))) sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1))) cosfac2=0.5d0/(1.0d0+costtab(i+1)) cosfac=dsqrt(cosfac2) sinfac2=0.5d0/(1.0d0-costtab(i+1)) sinfac=dsqrt(sinfac2) it=itype(i) if (it.ne.10 .and. itype(i).ne.ntyp1) then c C Compute the axes of tghe local cartesian coordinates system; store in c x_prime, y_prime and z_prime c do j=1,3 x_prime(j) = 0.00 y_prime(j) = 0.00 z_prime(j) = 0.00 enddo do j = 1,3 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac enddo call vecpr(x_prime,y_prime,z_prime) c C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i), C to local coordinate system. Store in xx, yy, zz. c xx=0.0d0 yy=0.0d0 zz=0.0d0 do j = 1,3 xx = xx + x_prime(j)*dc_norm(j,i+nres) yy = yy + y_prime(j)*dc_norm(j,i+nres) zz = zz + z_prime(j)*dc_norm(j,i+nres) enddo xxref(i)=xx yyref(i)=yy zzref(i)=zz else xxref(i)=0.0d0 yyref(i)=0.0d0 zzref(i)=0.0d0 endif enddo if (lprn) then do i=2,nres iti=itype(i) #ifdef MPI if(me.eq.king.or..not.out1file) & write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i), & yyref(i),zzref(i) #else write (iout,'(a3,i4,3f10.5)') restyp(iti),i,xxref(i),yyref(i), & zzref(i) #endif enddo endif return end c--------------------------------------------------------------------------- subroutine sccenter(ires,nscat,sccor) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.CHAIN' dimension sccor(3,20) do j=1,3 sccmj=0.0D0 do i=1,nscat sccmj=sccmj+sccor(j,i) enddo dc(j,ires)=sccmj/nscat enddo return end c--------------------------------------------------------------------------- subroutine bond_regular implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.VAR' include 'COMMON.LOCAL' include 'COMMON.CALC' include 'COMMON.INTERACT' include 'COMMON.CHAIN' do i=1,nres-1 vbld(i+1)=vbl vbld_inv(i+1)=1.0d0/vbld(i+1) vbld(i+1+nres)=dsc(iabs(itype(i+1))) vbld_inv(i+1+nres)=dsc_inv(iabs(itype(i+1))) c print *,vbld(i+1),vbld(i+1+nres) enddo return end