+++ /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',readonly)
-#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