source/unres/src_MD-M/dihed_cons.F

   1       subroutine secstrp2dihc
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.GEO'
   5       include 'COMMON.BOUNDS'
   6       include 'COMMON.CHAIN'
   7       include 'COMMON.TORCNSTR'
   8         include 'COMMON.IOUNITS'
   9       character*1 secstruc(maxres)
  10       COMMON/SECONDARYS/secstruc
  11       character*80 line
  12       logical errflag
  13       external ilen
  14
  15 cdr      call getenv_loc('SECPREDFIL',secpred)
  16       lenpre=ilen(prefix)
  17       secpred=prefix(:lenpre)//'.spred'
  18
  19 #if defined(WINIFL) || defined(WINPGI)
  20       open(isecpred,file=secpred,status='old',readonly,shared)
  21 #elif (defined CRAY) || (defined AIX)
  22       open(isecpred,file=secpred,status='old',action='read')
  23 #elif (defined G77)
  24       open(isecpred,file=secpred,status='old')
  25 #else
  26       open(isecpred,file=secpred,status='old',readonly)
  27 #endif
  28 C read secondary structure prediction from JPRED here!
  29 !      read(isecpred,'(A80)',err=100,end=100) line
  30 !      read(line,'(f10.3)',err=110) ftors
  31        read(isecpred,'(f10.3)',err=110) ftors(1)
  32
  33       write (iout,*) 'FTORS factor =',ftors(1)
  34 ! initialize secstruc to any
  35        do i=1,nres
  36         secstruc(i) ='-'
  37       enddo
  38       ndih_constr=0
  39       ndih_nconstr=0
  40
  41       call read_secstr_pred(isecpred,iout,errflag)
  42       if (errflag) then
  43          write(iout,*)'There is a problem with the list of secondary-',
  44      &     'structure prediction'
  45          goto 100
  46       endif
  47 C 8/13/98 Set limits to generating the dihedral angles
  48       do i=1,nres
  49         phibound(1,i)=-pi
  50         phibound(2,i)=pi
  51       enddo
  52
  53       ii=0
  54       do i=1,nres
  55          ftors(i)=ftors(1)
  56         if ( secstruc(i) .eq. 'H') then
  57 C Helix restraints for this residue
  58            ii=ii+1
  59            idih_constr(ii)=i
  60            phi0(ii) = 45.0D0*deg2rad
  61            drange(ii)= 5.0D0*deg2rad
  62            phibound(1,i) = phi0(ii)-drange(ii)
  63            phibound(2,i) = phi0(ii)+drange(ii)
  64         else if (secstruc(i) .eq. 'E') then
  65 C strand restraints for this residue
  66            ii=ii+1
  67            idih_constr(ii)=i
  68            phi0(ii) = 180.0D0*deg2rad
  69            drange(ii)= 5.0D0*deg2rad
  70            phibound(1,i) = phi0(ii)-drange(ii)
  71            phibound(2,i) = phi0(ii)+drange(ii)
  72         else
  73 C no restraints for this residue
  74            ndih_nconstr=ndih_nconstr+1
  75            idih_nconstr(ndih_nconstr)=i
  76         endif
  77       enddo
  78       ndih_constr=ii
  79       return
  80 100   continue
  81       write(iout,'(A30,A80)')'Error reading file SECPRED',secpred
  82       return
  83  110  continue
  84       write(iout,'(A20)')'Error reading FTORS'
  85       return
  86       end
  87
  88       subroutine read_secstr_pred(jin,jout,errors)
  89
  90       implicit real*8 (a-h,o-z)
  91       INCLUDE 'DIMENSIONS'
  92       include 'COMMON.IOUNITS'
  93       include 'COMMON.CHAIN'
  94       character*1 secstruc(maxres)
  95       COMMON/SECONDARYS/secstruc
  96       EXTERNAL ILEN
  97       character*80 line,line1,ucase
  98       logical errflag,errors,blankline
  99
 100       errors=.false.
 101       read (jin,'(a)') line
 102       write (jout,'(2a)') '> ',line(1:78)
 103       line1=ucase(line)
 104 C Remember that we number full residues starting from 2, then, iseq=1 and iseq=nres
 105 C correspond to the end-groups.  ADD to the secondary structure prediction "-" for the
 106 C end-groups in the input file "*.spred"
 107
 108       iseq=1
 109       do while (index(line1,'$END').eq.0)
 110 * Override commented lines.
 111          ipos=1
 112          blankline=.false.
 113          do while (.not.blankline)
 114             line1=' '
 115             call mykey(line,line1,ipos,blankline,errflag)
 116             if (errflag) write (jout,'(2a)')
 117      & 'Error when reading sequence in line: ',line
 118             errors=errors .or. errflag
 119             if (.not. blankline .and. .not. errflag) then
 120                ipos1=2
 121                iend=ilen(line1)
 122                if (iseq.le.maxres) then
 123                   if (line1(1:1).eq.'-' ) then
 124                      secstruc(iseq)=line1(1:1)
 125                   else if ( ( ucase(line1(1:1)).eq.'E' ) .or.
 126      &                      ( ucase(line1(1:1)).eq.'H' ) ) then
 127                      secstruc(iseq)=ucase(line1(1:1))
 128                   else
 129                      errors=.true.
 130                      write (jout,1010) line1(1:1), iseq
 131                      goto 80
 132                   endif
 133                else
 134                   errors=.true.
 135                   write (jout,1000) iseq,maxres
 136                   goto 80
 137                endif
 138                do while (ipos1.le.iend)
 139
 140                   iseq=iseq+1
 141                   il=1
 142                   ipos1=ipos1+1
 143                   if (iseq.le.maxres) then
 144                      if (line1(ipos1-1:ipos1-1).eq.'-' ) then
 145                         secstruc(iseq)=line1(ipos1-1:ipos1-1)
 146                      else if((ucase(line1(ipos1-1:ipos1-1)).eq.'E').or.
 147      &                     (ucase(line1(ipos1-1:ipos1-1)).eq.'H') ) then
 148                         secstruc(iseq)=ucase(line1(ipos1-1:ipos1-1))
 149                      else
 150                         errors=.true.
 151                         write (jout,1010) line1(ipos1-1:ipos1-1), iseq
 152                         goto 80
 153                      endif
 154                   else
 155                      errors=.true.
 156                      write (jout,1000) iseq,maxres
 157                      goto 80
 158                   endif
 159                enddo
 160                iseq=iseq+1
 161             endif
 162          enddo
 163          read (jin,'(a)') line
 164          write (jout,'(2a)') '> ',line(1:78)
 165          line1=ucase(line)
 166       enddo
 167
 168 cd    write (jout,'(10a8)') (sequence(i),i=1,iseq-1)
 169
 170 cd check whether the found length of the chain is correct.
 171       length_of_chain=iseq-1
 172       if (length_of_chain .ne. nres) then
 173 !        errors=.true.
 174         write (jout,'(a,i4,a,i4,a)')
 175      & 'Error: the number of labels specified in $SEC_STRUC_PRED ('
 176      & ,length_of_chain,') does not match with the number of residues ('
 177      & ,nres,').'
 178       endif
 179    80 continue
 180
 181  1000 format('Error - the number of residues (',i4,
 182      & ') has exceeded maximum (',i4,').')
 183  1010 format ('Error - unrecognized secondary structure label',a4,
 184      & ' in position',i4)
 185       return
 186       end