source/maxlik/src_FPy.org/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 #ifdef MPI
   9       include "mpif.h"
  10       integer IERROR,ERRCODE,kolor,key,comm
  11       include "COMMON.MPI"
  12 #endif
  13       include 'COMMON.IOUNITS'
  14       include 'COMMON.GEO'
  15       include 'COMMON.VAR'
  16       include 'COMMON.INTERACT'
  17       include 'COMMON.LOCAL'
  18       include 'COMMON.NAMES'
  19       include 'COMMON.CHAIN'
  20       include 'COMMON.FFIELD'
  21       include 'COMMON.SBRIDGE'
  22       include 'COMMON.ALLPROT'
  23       include 'COMMON.TORCNSTR'
  24       character*4 sequence(maxres)
  25       integer rescode
  26       double precision x(maxvar)
  27       character*320 controlcard,ucase
  28       dimension itype_pdb(maxres)
  29       logical seq_comp
  30       call card_concat(controlcard,.true.)
  31       call reada(controlcard,'SCAL14',scal14,0.4d0)
  32       call reada(controlcard,'SCALSCP',scalscp,1.0d0)
  33       call reada(controlcard,'CUTOFF',cutoff_corr,7.0d0)
  34       call reada(controlcard,'DELT_CORR',delt_corr,0.5d0)
  35       r0_corr=cutoff_corr-delt_corr
  36       call readi(controlcard,"NRES",nres,0)
  37       iscode=index(controlcard,"ONE_LETTER")
  38       if (nres.le.0) then
  39         if (me.eq.Master)
  40      &     write (iout,*) "Error: no residues in molecule",molnum
  41         stop
  42       endif
  43       if (me.eq.Master) write(iout,*) 'molnum:',molnum,' nres=',nres
  44 C Read sequence of the protein
  45       if (iscode.gt.0) then
  46         read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
  47       else
  48         read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
  49       endif
  50 C Convert sequence to numeric code
  51       do i=1,nres
  52         itype(i)=rescode(i,sequence(i),iscode)
  53       enddo
  54       if (me.eq.Master) then
  55       write (iout,*) "Numeric code:"
  56       write (iout,'(20i4)') (itype(i),i=1,nres)
  57       endif
  58       do i=1,nres-1
  59 #ifdef PROCOR
  60         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
  61 #else
  62         if (itype(i).eq.ntyp1) then
  63 #endif
  64           itel(i)=0
  65 #ifdef PROCOR
  66         else if (itype(i+1).ne.20) then
  67 #else
  68         else if (itype(i).ne.20) then
  69 #endif
  70           itel(i)=1
  71         else
  72           itel(i)=2
  73         endif
  74       enddo
  75       call read_bridge
  76       nnt=1
  77       nct=nres
  78       if (me.eq.Master) write(iout,*) 'NNT=',NNT,' NCT=',NCT
  79       if (itype(1).eq.ntyp1) nnt=2
  80       if (itype(nres).eq.ntyp1) nct=nct-1
  81       call setup_var
  82       call init_int_table
  83       call store_molinfo(molnum)
  84       if (ns_zs(molnum).gt.0) then
  85         write (iout,'(/a,i3,a)') 'The chain contains',ns_zs(molnum),
  86      &  ' disulfide-bridging cysteines.'
  87         write (iout,'(20i4)') (iss_zs(i,molnum),i=1,ns_zs(molnum))
  88         write (iout,'(/a/)') 'Pre-formed links are:'
  89         do i=1,nss_zs(1,molnum)
  90           i1=ihpb_zs(i,1,molnum)-nres_zs(molnum)
  91           i2=jhpb_zs(i,1,molnum)-nres_zs(molnum)
  92           it1=itype_zs(i1,molnum)
  93           it2=itype_zs(i2,molnum)
  94          write (iout,'(2a,i3,3a,i3,a,3f10.3)')
  95      &    restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',
  96      &    dhpb_zs(i,molnum),ebr,forcon_zs(i,molnum)
  97         enddo
  98       endif
  99       if (me.eq.Master) then
 100       write (iout,*) "Protein:",molnum," leaving MOLREAD_ZS"
 101       call flush(iout)
 102       endif
 103       return
 104       end
 105 c-----------------------------------------------------------------------------
 106       logical function seq_comp(itypea,itypeb,length)
 107       implicit none
 108       integer length,itypea(length),itypeb(length)
 109       integer i
 110       do i=1,length
 111         if (itypea(i).ne.itypeb(i)) then
 112           seq_comp=.false.
 113           return
 114         endif
 115       enddo
 116       seq_comp=.true.
 117       return
 118       end
 119 c-----------------------------------------------------------------------------
 120       subroutine read_bridge
 121 C Read information about disulfide bridges.
 122       implicit real*8 (a-h,o-z)
 123       include 'DIMENSIONS'
 124       include 'DIMENSIONS.ZSCOPT'
 125 #ifdef MPI
 126       include "mpif.h"
 127       include "COMMON.MPI"
 128 #endif
 129       include 'COMMON.IOUNITS'
 130       include 'COMMON.GEO'
 131       include 'COMMON.VAR'
 132       include 'COMMON.INTERACT'
 133       include 'COMMON.NAMES'
 134       include 'COMMON.CHAIN'
 135       include 'COMMON.FFIELD'
 136       include 'COMMON.SBRIDGE'
 137       include 'COMMON.ALLPROT'
 138 C Read bridging residues.
 139       read (inp,*) ns,(iss(i),i=1,ns)
 140 c      print *,'ns=',ns
 141       if (me.eq.Master) write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
 142 C Check whether the specified bridging residues are cystines.
 143       do i=1,ns
 144         if (itype(iss(i)).ne.1) then
 145           write (iout,'(2a,i3,a)')
 146      &   'Do you REALLY think that the residue ',restyp(iss(i)),i,
 147      &   ' can form a disulfide bridge?!!!'
 148           write (*,'(2a,i3,a)')
 149      &   'Do you REALLY think that the residue ',restyp(iss(i)),i,
 150      &   ' can form a disulfide bridge?!!!'
 151          stop
 152         endif
 153       enddo
 154 C Read preformed bridges.
 155       if (ns.gt.0) then
 156       read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
 157       write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
 158       if (nss.gt.0) then
 159         nhpb=nss
 160 C Check if the residues involved in bridges are in the specified list of
 161 C bridging residues.
 162         do i=1,nss
 163           do j=1,i-1
 164             if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
 165      &      .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
 166               write (iout,'(a,i3,a)') 'Disulfide pair',i,
 167      &      ' contains residues present in other pairs.'
 168               write (*,'(a,i3,a)') 'Disulfide pair',i,
 169      &      ' contains residues present in other pairs.'
 170               stop
 171             endif
 172           enddo
 173           do j=1,ns
 174             if (ihpb(i).eq.iss(j)) goto 10
 175           enddo
 176           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
 177    10     continue
 178           do j=1,ns
 179             if (jhpb(i).eq.iss(j)) goto 20
 180           enddo
 181           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
 182    20     continue
 183           dhpb(i)=dbr
 184           forcon(i)=fbr
 185         enddo
 186         do i=1,nss
 187           ihpb(i)=ihpb(i)+nres
 188           jhpb(i)=jhpb(i)+nres
 189         enddo
 190       endif
 191       endif
 192       return
 193       end
 194 c------------------------------------------------------------------------------
 195       subroutine store_molinfo(molnum)
 196       implicit real*8 (a-h,o-z)
 197       include "DIMENSIONS"
 198       include 'DIMENSIONS.ZSCOPT'
 199       include "COMMON.ALLPROT"
 200       include 'COMMON.CHAIN'
 201       include 'COMMON.SBRIDGE'
 202       include "COMMON.VAR"
 203       include "COMMON.INTERACT"
 204       include "COMMON.LOCAL"
 205       include "COMMON.IOUNITS"
 206       nres_zs(molnum)=nres
 207       nnt_zs(molnum)=nnt
 208       nct_zs(molnum)=nct
 209       iatsc_s_zs(molnum)=iatsc_s
 210       iatsc_e_zs(molnum)=iatsc_e
 211       iatel_s_zs(molnum)=iatel_s
 212       iatel_e_zs(molnum)=iatel_e
 213       iturn3_start_zs(molnum)=iturn3_start
 214       iturn3_end_zs(molnum)=iturn3_end
 215       iturn4_start_zs(molnum)=iturn4_start
 216       iturn4_end_zs(molnum)=iturn4_end
 217       iatscp_s_zs(molnum)=iatscp_s
 218       iatscp_e_zs(molnum)=iatscp_e
 219       loc_start_zs(molnum)=loc_start
 220       loc_end_zs(molnum)=loc_end
 221       ithet_start_zs(molnum)=ithet_start
 222       ithet_end_zs(molnum)=ithet_end
 223       iphi_start_zs(molnum)=iphi_start
 224       iphi_end_zs(molnum)=iphi_end
 225       itau_start_zs(molnum)=itau_start
 226       itau_end_zs(molnum)=itau_end
 227       nvar_zs(molnum)=nvar
 228       nphi_zs(molnum)=nphi
 229       ntheta_zs(molnum)=ntheta
 230       nside_zs(molnum)=nside
 231       do i=1,nres
 232         ialph_zs(i,1,molnum)=ialph(i,1)
 233         ialph_zs(i,2,molnum)=ialph(i,2)
 234       enddo
 235       do i=1,nres
 236         nint_gr_zs(i,molnum)=nint_gr(i)
 237         nscp_gr_zs(i,molnum)=nscp_gr(i)
 238         do j=1,nint_gr(i)
 239           istart_zs(i,j,molnum)=istart(i,j)
 240           iend_zs(i,j,molnum)=iend(i,j)
 241         enddo
 242         itype_zs(i,molnum)=itype(i)
 243         itel_zs(i,molnum)=itel(i)
 244         ielstart_zs(i,molnum)=ielstart(i)
 245         ielend_zs(i,molnum)=ielend(i)
 246 c        write (iout,*) "i",i," nscp_gr",nscp_gr(i),
 247 c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 248         do j=1,nscp_gr(i)
 249           iscpstart_zs(i,j,molnum)=iscpstart(i,j)
 250           iscpend_zs(i,j,molnum)=iscpend(i,j)
 251         enddo
 252       enddo
 253       ns_zs(molnum)=ns
 254 c      nss_zs(molnum)=nss
 255 c      nfree_zs(molnum)=nfree
 256 c      do i=1,ns
 257 c        iss_zs(i,molnum)=iss(i)
 258 c      enddo
 259 c      do i=1,nss
 260 c        ihpb_zs(i,molnum)=ihpb(i)
 261 c        jhpb_zs(i,molnum)=jhpb(i)
 262 c        dhpb_zs(i,molnum)=dhpb(i)
 263 c        forcon_zs(i,molnum)=forcon(i)
 264 c      enddo
 265       link_start_zs(molnum)=link_start
 266       link_end_zs(molnum)=link_end
 267       return
 268       end
 269 c------------------------------------------------------------------------------
 270       subroutine restore_molinfo(molnum)
 271       implicit real*8 (a-h,o-z)
 272       include "DIMENSIONS"
 273       include 'DIMENSIONS.ZSCOPT'
 274       include "COMMON.ALLPROT"
 275       include "COMMON.SBRIDGE"
 276       include "COMMON.CHAIN"
 277       include "COMMON.VAR"
 278       include "COMMON.INTERACT"
 279       include "COMMON.TORCNSTR"
 280       include "COMMON.LOCAL"
 281       ndih_constr=0
 282       nres=nres_zs(molnum)
 283       nnt=nnt_zs(molnum)
 284       nct=nct_zs(molnum)
 285       iatsc_s=iatsc_s_zs(molnum)
 286       iatsc_e=iatsc_e_zs(molnum)
 287       iatel_s=iatel_s_zs(molnum)
 288       iatel_e=iatel_e_zs(molnum)
 289       iturn3_start=iturn3_start_zs(molnum)
 290       iturn3_end=iturn3_end_zs(molnum)
 291       iturn4_start=iturn4_start_zs(molnum)
 292       iturn4_end=iturn4_end_zs(molnum)
 293       iatscp_s=iatscp_s_zs(molnum)
 294       iatscp_e=iatscp_e_zs(molnum)
 295       ithet_start=ithet_start_zs(molnum)
 296       ithet_end=ithet_end_zs(molnum)
 297       iphi_start=iphi_start_zs(molnum)
 298       iphi_end=iphi_end_zs(molnum)
 299       itau_start=itau_start_zs(molnum)
 300       itau_end=itau_end_zs(molnum)
 301       loc_start=loc_start_zs(molnum)
 302       loc_end=loc_end_zs(molnum)
 303       nvar=nvar_zs(molnum)
 304       nphi=nphi_zs(molnum)
 305       ntheta=ntheta_zs(molnum)
 306       nside=nside_zs(molnum)
 307       do i=1,nres
 308         ialph(i,1)=ialph_zs(i,1,molnum)
 309         ialph(i,2)=ialph_zs(i,2,molnum)
 310       enddo
 311       do i=1,nres
 312         nint_gr(i)=nint_gr_zs(i,molnum)
 313         nscp_gr(i)=nscp_gr_zs(i,molnum)
 314         do j=1,nint_gr(i)
 315           istart(i,j)=istart_zs(i,j,molnum)
 316           iend(i,j)=iend_zs(i,j,molnum)
 317         enddo
 318         itype(i)=itype_zs(i,molnum)
 319         itel(i)=itel_zs(i,molnum)
 320         ielstart(i)=ielstart_zs(i,molnum)
 321         ielend(i)=ielend_zs(i,molnum)
 322         do j=1,nscp_gr(i)
 323           iscpstart(i,j)=iscpstart_zs(i,j,molnum)
 324           iscpend(i,j)=iscpend_zs(i,j,molnum)
 325         enddo
 326       enddo
 327       ns=ns_zs(molnum)
 328 c      nss=nss_zs(molnum)
 329 c      nfree=nfree_zs(molnum)
 330 c      do i=1,ns
 331 c        iss(i)=iss_zs(i,molnum)
 332 c      enddo
 333 c      do i=1,nss
 334 c        ihpb(i)=ihpb_zs(i,molnum)
 335 c        jhpb(i)=jhpb_zs(i,molnum)
 336 c        dhpb(i)=dhpb_zs(i,molnum)
 337 c        forcon(i)=forcon_zs(i,molnum)
 338 c      enddo
 339       link_start=link_start_zs(molnum)
 340       link_end=link_end_zs(molnum)
 341       return
 342       end
 343 c------------------------------------------------------------------------------
 344       subroutine read_angles(kanal,iscor,energ,iprot,*)
 345       implicit real*8 (a-h,o-z)
 346       include 'DIMENSIONS'
 347       include 'DIMENSIONS.ZSCOPT'
 348       include 'COMMON.INTERACT'
 349       include 'COMMON.SBRIDGE'
 350       include 'COMMON.GEO'
 351       include 'COMMON.VAR'
 352       include 'COMMON.CHAIN'
 353       include 'COMMON.IOUNITS'
 354       character*80 lineh
 355       read(kanal,'(a80)',end=10,err=10) lineh
 356       read(lineh(:5),*,err=8) ic
 357       read(lineh(6:),*,err=8) energ
 358       goto 9
 359     8 ic=1
 360       print *,'error, assuming e=1d10',lineh
 361       energ=1d10
 362       nss=0
 363     9 continue
 364       read(lineh(18:),*,end=10,err=10) nss
 365       IF (NSS.LT.9) THEN
 366         read (lineh(20:),*,end=10,err=10)
 367      &  (IHPB(I),JHPB(I),I=1,NSS),iscor
 368       ELSE
 369         read (lineh(20:),*,end=10,err=10) (IHPB(I),JHPB(I),I=1,8)
 370         read (kanal,*,end=10,err=10) (IHPB(I),JHPB(I),
 371      &    I=9,NSS),iscor
 372       ENDIF
 373 c      print *,"energy",energ," iscor",iscor
 374       read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
 375       read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
 376       read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
 377       read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
 378       do i=1,nres
 379         theta(i)=deg2rad*theta(i)
 380         phi(i)=deg2rad*phi(i)
 381         alph(i)=deg2rad*alph(i)
 382         omeg(i)=deg2rad*omeg(i)
 383       enddo
 384       return
 385    10 return1
 386       end