source/maxlik/src-Fmatch_safe/molread_zs.F

   1       subroutine molread_zs(molnum)
   2 C
   3 C Read molecular data.
   4 C
   5       implicit real*8 (a-h,o-z)
   6       include 'DIMENSIONS'
   7       include 'DIMENSIONS.ZSCOPT'
   8       include 'COMMON.IOUNITS'
   9       include 'COMMON.GEO'
  10       include 'COMMON.VAR'
  11       include 'COMMON.INTERACT'
  12       include 'COMMON.LOCAL'
  13       include 'COMMON.NAMES'
  14       include 'COMMON.CHAIN'
  15       include 'COMMON.FFIELD'
  16       include 'COMMON.SBRIDGE'
  17       include 'COMMON.ALLPROT'
  18       include 'COMMON.TORCNSTR'
  19       character*4 sequence(maxres)
  20       integer rescode
  21       double precision x(maxvar)
  22       character*320 controlcard,ucase
  23       dimension itype_pdb(maxres)
  24       logical seq_comp
  25       call card_concat(controlcard,.true.)
  26       call reada(controlcard,'SCAL14',scal14,0.4d0)
  27       call reada(controlcard,'SCALSCP',scalscp,1.0d0)
  28       call reada(controlcard,'CUTOFF',cutoff_corr,7.0d0)
  29       call reada(controlcard,'DELT_CORR',delt_corr,0.5d0)
  30       r0_corr=cutoff_corr-delt_corr
  31       call readi(controlcard,"NRES",nres,0)
  32       iscode=index(controlcard,"ONE_LETTER")
  33       if (nres.le.0) then
  34         write (iout,*) "Error: no residues in molecule",molnum
  35         stop
  36       endif
  37       write(iout,*) 'molnum:',molnum,' nres=',nres
  38 C Read sequence of the protein
  39       if (iscode.gt.0) then
  40         read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
  41       else
  42         read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
  43       endif
  44 C Convert sequence to numeric code
  45       do i=1,nres
  46         itype(i)=rescode(i,sequence(i),iscode)
  47       enddo
  48       write (iout,*) "Numeric code:"
  49       write (iout,'(20i4)') (itype(i),i=1,nres)
  50       do i=1,nres-1
  51 #ifdef PROCOR
  52         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
  53 #else
  54         if (itype(i).eq.ntyp1) then
  55 #endif
  56           itel(i)=0
  57 #ifdef PROCOR
  58         else if (itype(i+1).ne.20) then
  59 #else
  60         else if (itype(i).ne.20) then
  61 #endif
  62           itel(i)=1
  63         else
  64           itel(i)=2
  65         endif
  66       enddo
  67       call read_bridge
  68       nnt=1
  69       nct=nres
  70       write(iout,*) 'NNT=',NNT,' NCT=',NCT
  71       if (itype(1).eq.ntyp1) nnt=2
  72       if (itype(nres).eq.ntyp1) nct=nct-1
  73       call setup_var
  74       call init_int_table
  75       call store_molinfo(molnum)
  76       if (ns_zs(molnum).gt.0) then
  77         write (iout,'(/a,i3,a)') 'The chain contains',ns_zs(molnum),
  78      &  ' disulfide-bridging cysteines.'
  79         write (iout,'(20i4)') (iss_zs(i,molnum),i=1,ns_zs(molnum))
  80         write (iout,'(/a/)') 'Pre-formed links are:'
  81         do i=1,nss_zs(1,molnum)
  82           i1=ihpb_zs(i,1,molnum)-nres_zs(molnum)
  83           i2=jhpb_zs(i,1,molnum)-nres_zs(molnum)
  84           it1=itype_zs(i1,molnum)
  85           it2=itype_zs(i2,molnum)
  86          write (iout,'(2a,i3,3a,i3,a,3f10.3)')
  87      &    restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',
  88      &    dhpb_zs(i,molnum),ebr,forcon_zs(i,molnum)
  89         enddo
  90       endif
  91       write (iout,*) "Protein:",molnum," leaving MOLREAD_ZS"
  92       call flush(iout)
  93       return
  94       end
  95 c-----------------------------------------------------------------------------
  96       logical function seq_comp(itypea,itypeb,length)
  97       implicit none
  98       integer length,itypea(length),itypeb(length)
  99       integer i
 100       do i=1,length
 101         if (itypea(i).ne.itypeb(i)) then
 102           seq_comp=.false.
 103           return
 104         endif
 105       enddo
 106       seq_comp=.true.
 107       return
 108       end
 109 c-----------------------------------------------------------------------------
 110       subroutine read_bridge
 111 C Read information about disulfide bridges.
 112       implicit real*8 (a-h,o-z)
 113       include 'DIMENSIONS'
 114       include 'DIMENSIONS.ZSCOPT'
 115       include 'COMMON.IOUNITS'
 116       include 'COMMON.GEO'
 117       include 'COMMON.VAR'
 118       include 'COMMON.INTERACT'
 119       include 'COMMON.NAMES'
 120       include 'COMMON.CHAIN'
 121       include 'COMMON.FFIELD'
 122       include 'COMMON.SBRIDGE'
 123       include 'COMMON.ALLPROT'
 124 C Read bridging residues.
 125       read (inp,*) ns,(iss(i),i=1,ns)
 126 c      print *,'ns=',ns
 127       write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
 128 C Check whether the specified bridging residues are cystines.
 129       do i=1,ns
 130         if (itype(iss(i)).ne.1) then
 131           write (iout,'(2a,i3,a)')
 132      &   'Do you REALLY think that the residue ',restyp(iss(i)),i,
 133      &   ' can form a disulfide bridge?!!!'
 134           write (*,'(2a,i3,a)')
 135      &   'Do you REALLY think that the residue ',restyp(iss(i)),i,
 136      &   ' can form a disulfide bridge?!!!'
 137          stop
 138         endif
 139       enddo
 140 C Read preformed bridges.
 141       if (ns.gt.0) then
 142       read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
 143       write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
 144       if (nss.gt.0) then
 145         nhpb=nss
 146 C Check if the residues involved in bridges are in the specified list of
 147 C bridging residues.
 148         do i=1,nss
 149           do j=1,i-1
 150             if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
 151      &      .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
 152               write (iout,'(a,i3,a)') 'Disulfide pair',i,
 153      &      ' contains residues present in other pairs.'
 154               write (*,'(a,i3,a)') 'Disulfide pair',i,
 155      &      ' contains residues present in other pairs.'
 156               stop
 157             endif
 158           enddo
 159           do j=1,ns
 160             if (ihpb(i).eq.iss(j)) goto 10
 161           enddo
 162           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
 163    10     continue
 164           do j=1,ns
 165             if (jhpb(i).eq.iss(j)) goto 20
 166           enddo
 167           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
 168    20     continue
 169           dhpb(i)=dbr
 170           forcon(i)=fbr
 171         enddo
 172         do i=1,nss
 173           ihpb(i)=ihpb(i)+nres
 174           jhpb(i)=jhpb(i)+nres
 175         enddo
 176       endif
 177       endif
 178       return
 179       end
 180 c------------------------------------------------------------------------------
 181       subroutine store_molinfo(molnum)
 182       implicit real*8 (a-h,o-z)
 183       include "DIMENSIONS"
 184       include 'DIMENSIONS.ZSCOPT'
 185       include "COMMON.ALLPROT"
 186       include 'COMMON.CHAIN'
 187       include 'COMMON.SBRIDGE'
 188       include "COMMON.VAR"
 189       include "COMMON.INTERACT"
 190       include "COMMON.LOCAL"
 191       include "COMMON.IOUNITS"
 192       nres_zs(molnum)=nres
 193       nnt_zs(molnum)=nnt
 194       nct_zs(molnum)=nct
 195 c      write (iout,*) "store_molinfo nres",nres_zs(molnum),
 196 c     & " nnt",nnt_zs(molnum)," nct",nct_zs(molnum)
 197       iatsc_s_zs(molnum)=iatsc_s
 198       iatsc_e_zs(molnum)=iatsc_e
 199       iatel_s_zs(molnum)=iatel_s
 200       iatel_e_zs(molnum)=iatel_e
 201       iturn3_start_zs(molnum)=iturn3_start
 202       iturn3_end_zs(molnum)=iturn3_end
 203       iturn4_start_zs(molnum)=iturn4_start
 204       iturn4_end_zs(molnum)=iturn4_end
 205       iatscp_s_zs(molnum)=iatscp_s
 206       iatscp_e_zs(molnum)=iatscp_e
 207       loc_start_zs(molnum)=loc_start
 208       loc_end_zs(molnum)=loc_end
 209       ithet_start_zs(molnum)=ithet_start
 210       ithet_end_zs(molnum)=ithet_end
 211       iphi_start_zs(molnum)=iphi_start
 212       iphi_end_zs(molnum)=iphi_end
 213       itau_start_zs(molnum)=itau_start
 214       itau_end_zs(molnum)=itau_end
 215       nvar_zs(molnum)=nvar
 216       nphi_zs(molnum)=nphi
 217       ntheta_zs(molnum)=ntheta
 218       nside_zs(molnum)=nside
 219       do i=1,nres
 220         ialph_zs(i,1,molnum)=ialph(i,1)
 221         ialph_zs(i,2,molnum)=ialph(i,2)
 222       enddo
 223       do i=1,nres
 224         nint_gr_zs(i,molnum)=nint_gr(i)
 225         nscp_gr_zs(i,molnum)=nscp_gr(i)
 226         do j=1,nint_gr(i)
 227           istart_zs(i,j,molnum)=istart(i,j)
 228           iend_zs(i,j,molnum)=iend(i,j)
 229         enddo
 230         itype_zs(i,molnum)=itype(i)
 231         itel_zs(i,molnum)=itel(i)
 232         ielstart_zs(i,molnum)=ielstart(i)
 233         ielend_zs(i,molnum)=ielend(i)
 234 c        write (iout,*) "i",i," nscp_gr",nscp_gr(i),
 235 c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 236         do j=1,nscp_gr(i)
 237           iscpstart_zs(i,j,molnum)=iscpstart(i,j)
 238           iscpend_zs(i,j,molnum)=iscpend(i,j)
 239         enddo
 240       enddo
 241       ns_zs(molnum)=ns
 242 c      nss_zs(molnum)=nss
 243 c      nfree_zs(molnum)=nfree
 244 c      do i=1,ns
 245 c        iss_zs(i,molnum)=iss(i)
 246 c      enddo
 247 c      do i=1,nss
 248 c        ihpb_zs(i,molnum)=ihpb(i)
 249 c        jhpb_zs(i,molnum)=jhpb(i)
 250 c        dhpb_zs(i,molnum)=dhpb(i)
 251 c        forcon_zs(i,molnum)=forcon(i)
 252 c      enddo
 253       link_start_zs(molnum)=link_start
 254       link_end_zs(molnum)=link_end
 255       return
 256       end
 257 c------------------------------------------------------------------------------
 258       subroutine restore_molinfo(molnum)
 259       implicit real*8 (a-h,o-z)
 260       include "DIMENSIONS"
 261       include 'DIMENSIONS.ZSCOPT'
 262       include "COMMON.ALLPROT"
 263       include "COMMON.SBRIDGE"
 264       include "COMMON.CHAIN"
 265       include "COMMON.VAR"
 266       include "COMMON.INTERACT"
 267       include "COMMON.TORCNSTR"
 268       include "COMMON.LOCAL"
 269       ndih_constr=0
 270       nres=nres_zs(molnum)
 271       nnt=nnt_zs(molnum)
 272       nct=nct_zs(molnum)
 273       iatsc_s=iatsc_s_zs(molnum)
 274       iatsc_e=iatsc_e_zs(molnum)
 275       iatel_s=iatel_s_zs(molnum)
 276       iatel_e=iatel_e_zs(molnum)
 277       iturn3_start=iturn3_start_zs(molnum)
 278       iturn3_end=iturn3_end_zs(molnum)
 279       iturn4_start=iturn4_start_zs(molnum)
 280       iturn4_end=iturn4_end_zs(molnum)
 281       iatscp_s=iatscp_s_zs(molnum)
 282       iatscp_e=iatscp_e_zs(molnum)
 283       ithet_start=ithet_start_zs(molnum)
 284       ithet_end=ithet_end_zs(molnum)
 285       iphi_start=iphi_start_zs(molnum)
 286       iphi_end=iphi_end_zs(molnum)
 287       itau_start=itau_start_zs(molnum)
 288       itau_end=itau_end_zs(molnum)
 289       loc_start=loc_start_zs(molnum)
 290       loc_end=loc_end_zs(molnum)
 291       nvar=nvar_zs(molnum)
 292       nphi=nphi_zs(molnum)
 293       ntheta=ntheta_zs(molnum)
 294       nside=nside_zs(molnum)
 295       do i=1,nres
 296         ialph(i,1)=ialph_zs(i,1,molnum)
 297         ialph(i,2)=ialph_zs(i,2,molnum)
 298       enddo
 299       do i=1,nres
 300         nint_gr(i)=nint_gr_zs(i,molnum)
 301         nscp_gr(i)=nscp_gr_zs(i,molnum)
 302         do j=1,nint_gr(i)
 303           istart(i,j)=istart_zs(i,j,molnum)
 304           iend(i,j)=iend_zs(i,j,molnum)
 305         enddo
 306         itype(i)=itype_zs(i,molnum)
 307         itel(i)=itel_zs(i,molnum)
 308         ielstart(i)=ielstart_zs(i,molnum)
 309         ielend(i)=ielend_zs(i,molnum)
 310         do j=1,nscp_gr(i)
 311           iscpstart(i,j)=iscpstart_zs(i,j,molnum)
 312           iscpend(i,j)=iscpend_zs(i,j,molnum)
 313         enddo
 314       enddo
 315       ns=ns_zs(molnum)
 316 c      nss=nss_zs(molnum)
 317 c      nfree=nfree_zs(molnum)
 318 c      do i=1,ns
 319 c        iss(i)=iss_zs(i,molnum)
 320 c      enddo
 321 c      do i=1,nss
 322 c        ihpb(i)=ihpb_zs(i,molnum)
 323 c        jhpb(i)=jhpb_zs(i,molnum)
 324 c        dhpb(i)=dhpb_zs(i,molnum)
 325 c        forcon(i)=forcon_zs(i,molnum)
 326 c      enddo
 327       link_start=link_start_zs(molnum)
 328       link_end=link_end_zs(molnum)
 329       return
 330       end
 331 c------------------------------------------------------------------------------
 332       subroutine read_angles(kanal,iscor,energ,iprot,*)
 333       implicit real*8 (a-h,o-z)
 334       include 'DIMENSIONS'
 335       include 'DIMENSIONS.ZSCOPT'
 336       include 'COMMON.INTERACT'
 337       include 'COMMON.SBRIDGE'
 338       include 'COMMON.GEO'
 339       include 'COMMON.VAR'
 340       include 'COMMON.CHAIN'
 341       include 'COMMON.IOUNITS'
 342       character*80 lineh
 343       read(kanal,'(a80)',end=10,err=10) lineh
 344       read(lineh(:5),*,err=8) ic
 345       read(lineh(6:),*,err=8) energ
 346       goto 9
 347     8 ic=1
 348       print *,'error, assuming e=1d10',lineh
 349       energ=1d10
 350       nss=0
 351     9 continue
 352       read(lineh(18:),*,end=10,err=10) nss
 353       IF (NSS.LT.9) THEN
 354         read (lineh(20:),*,end=10,err=10)
 355      &  (IHPB(I),JHPB(I),I=1,NSS),iscor
 356       ELSE
 357         read (lineh(20:),*,end=10,err=10) (IHPB(I),JHPB(I),I=1,8)
 358         read (kanal,*,end=10,err=10) (IHPB(I),JHPB(I),
 359      &    I=9,NSS),iscor
 360       ENDIF
 361 c      print *,"energy",energ," iscor",iscor
 362       read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
 363       read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
 364       read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
 365       read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
 366       do i=1,nres
 367         theta(i)=deg2rad*theta(i)
 368         phi(i)=deg2rad*phi(i)
 369         alph(i)=deg2rad*alph(i)
 370         omeg(i)=deg2rad*omeg(i)
 371       enddo
 372       return
 373    10 return1
 374       end