--- /dev/null
+ subroutine secstrp2dihc
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.BOUNDS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.IOUNITS'
+ character*1 secstruc(maxres)
+ COMMON/SECONDARYS/secstruc
+ character*80 line
+ logical errflag
+ external ilen
+
+cdr call getenv_loc('SECPREDFIL',secpred)
+ lenpre=ilen(prefix)
+ secpred=prefix(:lenpre)//'.spred'
+
+#if defined(WINIFL) || defined(WINPGI)
+ open(isecpred,file=secpred,status='old',readonly,shared)
+#elif (defined CRAY) || (defined AIX)
+ open(isecpred,file=secpred,status='old',action='read')
+#elif (defined G77)
+ open(isecpred,file=secpred,status='old')
+#else
+ open(isecpred,file=secpred,status='old',action='read')
+#endif
+C read secondary structure prediction from JPRED here!
+! read(isecpred,'(A80)',err=100,end=100) line
+! read(line,'(f10.3)',err=110) ftors
+ read(isecpred,'(f10.3)',err=110) ftors
+
+ write (iout,*) 'FTORS factor =',ftors
+! initialize secstruc to any
+ do i=1,nres
+ secstruc(i) ='-'
+ enddo
+ ndih_constr=0
+ ndih_nconstr=0
+
+ call read_secstr_pred(isecpred,iout,errflag)
+ if (errflag) then
+ write(iout,*)'There is a problem with the list of secondary-',
+ & 'structure prediction'
+ goto 100
+ endif
+C 8/13/98 Set limits to generating the dihedral angles
+ do i=1,nres
+ phibound(1,i)=-pi
+ phibound(2,i)=pi
+ enddo
+
+ ii=0
+ do i=1,nres
+ if ( secstruc(i) .eq. 'H') then
+C Helix restraints for this residue
+ ii=ii+1
+ idih_constr(ii)=i
+ phi0(ii) = 45.0D0*deg2rad
+ drange(ii)= 5.0D0*deg2rad
+ phibound(1,i) = phi0(ii)-drange(ii)
+ phibound(2,i) = phi0(ii)+drange(ii)
+ else if (secstruc(i) .eq. 'E') then
+C strand restraints for this residue
+ ii=ii+1
+ idih_constr(ii)=i
+ phi0(ii) = 180.0D0*deg2rad
+ drange(ii)= 5.0D0*deg2rad
+ phibound(1,i) = phi0(ii)-drange(ii)
+ phibound(2,i) = phi0(ii)+drange(ii)
+ else
+C no restraints for this residue
+ ndih_nconstr=ndih_nconstr+1
+ idih_nconstr(ndih_nconstr)=i
+ endif
+ enddo
+ ndih_constr=ii
+ return
+100 continue
+ write(iout,'(A30,A80)')'Error reading file SECPRED',secpred
+ return
+ 110 continue
+ write(iout,'(A20)')'Error reading FTORS'
+ return
+ end
+
+ subroutine read_secstr_pred(jin,jout,errors)
+
+ implicit real*8 (a-h,o-z)
+ INCLUDE 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ character*1 secstruc(maxres)
+ COMMON/SECONDARYS/secstruc
+ EXTERNAL ILEN
+ character*80 line,line1,ucase
+ logical errflag,errors,blankline
+
+ errors=.false.
+ read (jin,'(a)') line
+ write (jout,'(2a)') '> ',line(1:78)
+ line1=ucase(line)
+C Remember that we number full residues starting from 2, then, iseq=1 and iseq=nres
+C correspond to the end-groups. ADD to the secondary structure prediction "-" for the
+C end-groups in the input file "*.spred"
+
+ iseq=1
+ do while (index(line1,'$END').eq.0)
+* Override commented lines.
+ ipos=1
+ blankline=.false.
+ do while (.not.blankline)
+ line1=' '
+ call mykey(line,line1,ipos,blankline,errflag)
+ if (errflag) write (jout,'(2a)')
+ & 'Error when reading sequence in line: ',line
+ errors=errors .or. errflag
+ if (.not. blankline .and. .not. errflag) then
+ ipos1=2
+ iend=ilen(line1)
+ if (iseq.le.maxres) then
+ if (line1(1:1).eq.'-' ) then
+ secstruc(iseq)=line1(1:1)
+ else if ( ( ucase(line1(1:1)).eq.'E' ) .or.
+ & ( ucase(line1(1:1)).eq.'H' ) ) then
+ secstruc(iseq)=ucase(line1(1:1))
+ else
+ errors=.true.
+ write (jout,1010) line1(1:1), iseq
+ goto 80
+ endif
+ else
+ errors=.true.
+ write (jout,1000) iseq,maxres
+ goto 80
+ endif
+ do while (ipos1.le.iend)
+
+ iseq=iseq+1
+ il=1
+ ipos1=ipos1+1
+ if (iseq.le.maxres) then
+ if (line1(ipos1-1:ipos1-1).eq.'-' ) then
+ secstruc(iseq)=line1(ipos1-1:ipos1-1)
+ else if((ucase(line1(ipos1-1:ipos1-1)).eq.'E').or.
+ & (ucase(line1(ipos1-1:ipos1-1)).eq.'H') ) then
+ secstruc(iseq)=ucase(line1(ipos1-1:ipos1-1))
+ else
+ errors=.true.
+ write (jout,1010) line1(ipos1-1:ipos1-1), iseq
+ goto 80
+ endif
+ else
+ errors=.true.
+ write (jout,1000) iseq,maxres
+ goto 80
+ endif
+ enddo
+ iseq=iseq+1
+ endif
+ enddo
+ read (jin,'(a)') line
+ write (jout,'(2a)') '> ',line(1:78)
+ line1=ucase(line)
+ enddo
+
+cd write (jout,'(10a8)') (sequence(i),i=1,iseq-1)
+
+cd check whether the found length of the chain is correct.
+ length_of_chain=iseq-1
+ if (length_of_chain .ne. nres) then
+! errors=.true.
+ write (jout,'(a,i4,a,i4,a)')
+ & 'Error: the number of labels specified in $SEC_STRUC_PRED ('
+ & ,length_of_chain,') does not match with the number of residues ('
+ & ,nres,').'
+ endif
+ 80 continue
+
+ 1000 format('Error - the number of residues (',i4,
+ & ') has exceeded maximum (',i4,').')
+ 1010 format ('Error - unrecognized secondary structure label',a4,
+ & ' in position',i4)
+ return
+ end
projects / unres.git / blobdiff