source/wham/src/readrtns_compar.F

   1       subroutine read_compar
   2 C
   3 C Read molecular data
   4 C
   5       implicit none
   6       include 'DIMENSIONS'
   7       include 'DIMENSIONS.ZSCOPT'
   8       include 'DIMENSIONS.COMPAR'
   9       include 'DIMENSIONS.FREE'
  10       include 'COMMON.IOUNITS'
  11       include 'COMMON.TIME1'
  12       include 'COMMON.SBRIDGE'
  13       include 'COMMON.CONTROL'
  14       include 'COMMON.COMPAR'
  15       include 'COMMON.CHAIN'
  16       include 'COMMON.HEADER'
  17       include 'COMMON.GEO'
  18       include 'COMMON.FREE'
  19       character*320 controlcard,ucase
  20       character*64 wfile
  21       integer ilen
  22       external ilen
  23       integer i,j,k
  24
  25       call card_concat(controlcard,.true.)
  26       pdbref=(index(controlcard,'PDBREF').gt.0)
  27       call reada(controlcard,'CUTOFF_UP',rmscut_base_up,4.0d0)
  28       call reada(controlcard,'CUTOFF_LOW',rmscut_base_low,3.0d0)
  29       call reada(controlcard,'RMSUP_LIM',rmsup_lim,4.0d0)
  30       call reada(controlcard,'RMSUPUP_LIM',rmsupup_lim,7.5d0)
  31       verbose = index(controlcard,"VERBOSE").gt.0
  32       lgrp=index(controlcard,"STATIN").gt.0
  33       lgrp_out=index(controlcard,"STATOUT").gt.0
  34       merge_helices=index(controlcard,"DONT_MERGE_HELICES").eq.0
  35       binary = index(controlcard,"BINARY").gt.0
  36       rmscut_base_up=rmscut_base_up/50
  37       rmscut_base_low=rmscut_base_low/50
  38       call reada(controlcard,"FRAC_SEC",frac_sec,0.66666666d0)
  39       call readi(controlcard,'NLEVEL',nlevel,1)
  40       if (nlevel.lt.0) goto 121
  41 c Read the data pertaining to elementary fragments (level 1)
  42       call readi(controlcard,'NFRAG',nfrag(1),0)
  43       write(iout,*)"nfrag(1)",nfrag(1)
  44       do j=1,nfrag(1)
  45         call card_concat(controlcard,.true.)
  46         write (iout,*) controlcard(:ilen(controlcard))
  47         call readi(controlcard,'NPIECE',npiece(j,1),0)
  48         call readi(controlcard,'N_SHIFT1',n_shift(1,j,1),0)
  49         call readi(controlcard,'N_SHIFT2',n_shift(2,j,1),0)
  50         call reada(controlcard,'ANGCUT',ang_cut(j),50.0d0)
  51         call reada(controlcard,'MAXANG',ang_cut1(j),360.0d0)
  52         call reada(controlcard,'FRAC_MIN',frac_min(j),0.666666d0)
  53         call reada(controlcard,'NC_FRAC',nc_fragm(j,1),0.5d0)
  54         call readi(controlcard,'NC_REQ',nc_req_setf(j,1),0)
  55         call readi(controlcard,'RMS',irms(j,1),0)
  56         call readi(controlcard,'LOCAL',iloc(j),1)
  57         call readi(controlcard,'ELCONT',ielecont(j,1),1)
  58         if (ielecont(j,1).eq.0) then
  59           call readi(controlcard,'SCCONT',isccont(j,1),1)
  60         endif
  61         ang_cut(j)=ang_cut(j)*deg2rad
  62         ang_cut1(j)=ang_cut1(j)*deg2rad
  63         do k=1,npiece(j,1)
  64           call card_concat(controlcard,.true.)
  65           call readi(controlcard,'IFRAG1',ifrag(1,k,j),0)
  66           call readi(controlcard,'IFRAG2',ifrag(2,k,j),0)
  67         enddo
  68         write(iout,*)"j",j," npiece",npiece(j,1)," ifrag",
  69      &    (ifrag(1,k,j),ifrag(2,k,j),
  70      &   k=1,npiece(j,1))," ang_cut",ang_cut(j)*rad2deg,
  71      &    " ang_cut1",ang_cut1(j)*rad2deg
  72         write(iout,*)"n_shift",n_shift(1,j,1),n_shift(2,j,1)
  73         write(iout,*)"nc_frac",nc_fragm(j,1)," nc_req",nc_req_setf(j,1)
  74         write(iout,*)"irms",irms(j,1)," ielecont",ielecont(j,1),
  75      &    " ilocal",iloc(j)," isccont",isccont(j,1)
  76       enddo
  77 c Read data pertaning to higher levels
  78       do i=2,nlevel
  79         call card_concat(controlcard,.true.)
  80         call readi(controlcard,'NFRAG',NFRAG(i),0)
  81         write (iout,*) "i",i," nfrag",nfrag(i)
  82         do j=1,nfrag(i)
  83           call card_concat(controlcard,.true.)
  84           if (i.eq.2) then
  85             call readi(controlcard,'ELCONT',ielecont(j,i),0)
  86             if (ielecont(j,i).eq.0) then
  87               call readi(controlcard,'SCCONT',isccont(j,i),1)
  88             endif
  89             call readi(controlcard,'RMS',irms(j,i),0)
  90           else
  91             ielecont(j,i)=0
  92             isccont(j,i)=0
  93             irms(j,i)=1
  94           endif
  95           call readi(controlcard,'NPIECE',npiece(j,i),0)
  96           call readi(controlcard,'N_SHIFT1',n_shift(1,j,i),0)
  97           call readi(controlcard,'N_SHIFT2',n_shift(2,j,i),0)
  98           call multreadi(controlcard,'IPIECE',ipiece(1,j,i),
  99      &      npiece(j,i),0)
 100           call reada(controlcard,'NC_FRAC',nc_fragm(j,i),0.5d0)
 101           call readi(controlcard,'NC_REQ',nc_req_setf(j,i),0)
 102           write(iout,*) "j",j," npiece",npiece(j,i)," n_shift",
 103      &      n_shift(1,j,i),n_shift(2,j,i)," ielecont",ielecont(j,i),
 104      &      " isccont",isccont(j,i)," irms",irms(j,i)
 105           write(iout,*) "ipiece",(ipiece(k,j,i),k=1,npiece(j,i))
 106           write(iout,*)"n_shift",n_shift(1,j,i),n_shift(2,j,i)
 107           write(iout,*)"nc_frac",nc_fragm(j,i),
 108      &     " nc_req",nc_req_setf(j,i)
 109         enddo
 110       enddo
 111       if (binary) write (iout,*) "Classes written in binary format."
 112       return
 113   121 continue
 114       call reada(controlcard,'ANGCUT_HEL',angcut_hel,50.0d0)
 115       call reada(controlcard,'MAXANG_HEL',angcut1_hel,60.0d0)
 116       call reada(controlcard,'ANGCUT_BET',angcut_bet,90.0d0)
 117       call reada(controlcard,'MAXANG_BET',angcut1_bet,360.0d0)
 118       call reada(controlcard,'ANGCUT_STRAND',angcut_strand,90.0d0)
 119       call reada(controlcard,'MAXANG_STRAND',angcut1_strand,60.0d0)
 120       call reada(controlcard,'FRAC_MIN',frac_min_set,0.666666d0)
 121       call reada(controlcard,'NC_FRAC_HEL',ncfrac_hel,0.5d0)
 122       call readi(controlcard,'NC_REQ_HEL',ncreq_hel,0)
 123       call reada(controlcard,'NC_FRAC_BET',ncfrac_bet,0.5d0)
 124       call reada(controlcard,'NC_FRAC_PAIR',ncfrac_pair,0.3d0)
 125       call readi(controlcard,'NC_REQ_BET',ncreq_bet,0)
 126       call readi(controlcard,'NC_REQ_PAIR',ncreq_pair,0)
 127       call readi(controlcard,'NSHIFT_HEL',nshift_hel,3)
 128       call readi(controlcard,'NSHIFT_BET',nshift_bet,3)
 129       call readi(controlcard,'NSHIFT_STRAND',nshift_strand,3)
 130       call readi(controlcard,'NSHIFT_PAIR',nshift_pair,3)
 131       call readi(controlcard,'RMS_SINGLE',irms_single,0)
 132       call readi(controlcard,'CONT_SINGLE',icont_single,1)
 133       call readi(controlcard,'LOCAL_SINGLE',iloc_single,1)
 134       call readi(controlcard,'RMS_PAIR',irms_pair,0)
 135       call readi(controlcard,'CONT_PAIR',icont_pair,1)
 136       call readi(controlcard,'SPLIT_BET',isplit_bet,0)
 137       angcut_hel=angcut_hel*deg2rad
 138       angcut1_hel=angcut1_hel*deg2rad
 139       angcut_bet=angcut_bet*deg2rad
 140       angcut1_bet=angcut1_bet*deg2rad
 141       angcut_strand=angcut_strand*deg2rad
 142       angcut1_strand=angcut1_strand*deg2rad
 143       write (iout,*) "Automatic detection of structural elements"
 144       write (iout,*) 'NC_FRAC_HEL',ncfrac_hel,' NC_REQ_HEL',ncreq_hel,
 145      &               ' NC_FRAC_BET',ncfrac_bet,' NC_REQ_BET',ncreq_bet,
 146      &           ' RMS_SINGLE',irms_single,' CONT_SINGLE',icont_single,
 147      &           ' NC_FRAC_PAIR',ncfrac_pair,' NC_REQ_PAIR',ncreq_pair,
 148      &  ' RMS_PAIR',irms_pair,' CONT_PAIR',icont_pair,
 149      &  ' SPLIT_BET',isplit_bet
 150       write (iout,*) 'NSHIFT_HEL',nshift_hel,' NSHIFT_BET',nshift_bet,
 151      &  ' NSHIFT_STRAND',nshift_strand,' NSHIFT_PAIR',nshift_pair
 152       write (iout,*) 'ANGCUT_HEL',angcut_hel*rad2deg,
 153      &  ' MAXANG_HEL',angcut1_hel*rad2deg
 154       write (iout,*) 'ANGCUT_BET',angcut_bet*rad2deg,
 155      &               ' MAXANG_BET',angcut1_bet*rad2deg
 156       write (iout,*) 'ANGCUT_STRAND',angcut_strand*rad2deg,
 157      &               ' MAXANG_STRAND',angcut1_strand*rad2deg
 158       write (iout,*) 'FRAC_MIN',frac_min_set
 159       return
 160       end