source/unres/src_Eshel/openunits.F

   1       subroutine openunits
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 #ifdef MPI
   5       include 'mpif.h'
   6       character*16 form,nodename
   7       integer nodelen
   8 #endif
   9       include 'COMMON.SETUP'
  10       include 'COMMON.IOUNITS'
  11       include 'COMMON.MD'
  12       include 'COMMON.CONTROL'
  13       integer lenpre,lenpot,ilen,lentmp
  14       external ilen
  15       character*3 out1file_text,ucase
  16       character*3 ll
  17       external ucase
  18 c      print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
  19       call getenv_loc("PREFIX",prefix)
  20       pref_orig = prefix
  21       call getenv_loc("POT",pot)
  22       call getenv_loc("DIRTMP",tmpdir)
  23       call getenv_loc("CURDIR",curdir)
  24       call getenv_loc("OUT1FILE",out1file_text)
  25 c      print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
  26       out1file_text=ucase(out1file_text)
  27       if (out1file_text(1:1).eq."Y") then
  28         out1file=.true.
  29       else
  30         out1file=fg_rank.gt.0
  31       endif
  32       lenpre=ilen(prefix)
  33       lenpot=ilen(pot)
  34       lentmp=ilen(tmpdir)
  35       if (lentmp.gt.0) then
  36           write (*,'(80(1h!))')
  37           write (*,'(a,19x,a,19x,a)') "!","  A T T E N T I O N  ","!"
  38           write (*,'(80(1h!))')
  39           write (*,*)"All output files will be on node /tmp directory."
  40 #ifdef MPI
  41         call  MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
  42         if (me.eq.king) then
  43           write (*,*) "The master node is ",nodename
  44         else if (fg_rank.eq.0) then
  45           write (*,*) "I am the CG slave node ",nodename
  46         else
  47           write (*,*) "I am the FG slave node ",nodename
  48         endif
  49 #endif
  50         PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
  51         lenpre = lentmp+lenpre+1
  52       endif
  53       entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
  54 C Get the names and open the input files
  55 #if defined(WINIFL) || defined(WINPGI)
  56       open(1,file=pref_orig(:ilen(pref_orig))//
  57      &  '.inp',status='old',readonly,shared)
  58        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
  59 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
  60 C Get parameter filenames and open the parameter files.
  61       call getenv_loc('BONDPAR',bondname)
  62       open (ibond,file=bondname,status='old',readonly,shared)
  63       call getenv_loc('THETPAR',thetname)
  64       open (ithep,file=thetname,status='old',readonly,shared)
  65 #ifndef CRYST_THETA
  66       call getenv_loc('THETPARPDB',thetname_pdb)
  67       open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
  68 #endif
  69       call getenv_loc('ROTPAR',rotname)
  70       open (irotam,file=rotname,status='old',readonly,shared)
  71 #ifndef CRYST_SC
  72       call getenv_loc('ROTPARPDB',rotname_pdb)
  73       open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
  74 #endif
  75       call getenv_loc('TORPAR',torname)
  76       open (itorp,file=torname,status='old',readonly,shared)
  77       call getenv_loc('TORDPAR',tordname)
  78       open (itordp,file=tordname,status='old',readonly,shared)
  79       call getenv_loc('FOURIER',fouriername)
  80       open (ifourier,file=fouriername,status='old',readonly,shared)
  81       call getenv_loc('ELEPAR',elename)
  82       open (ielep,file=elename,status='old',readonly,shared)
  83       call getenv_loc('SIDEPAR',sidename)
  84       open (isidep,file=sidename,status='old',readonly,shared)
  85 #elif (defined CRAY) || (defined AIX)
  86       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
  87      &  action='read')
  88 c      print *,"Processor",myrank," opened file 1"
  89       open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
  90 c      print *,"Processor",myrank," opened file 9"
  91 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
  92 C Get parameter filenames and open the parameter files.
  93       call getenv_loc('BONDPAR',bondname)
  94       open (ibond,file=bondname,status='old',action='read')
  95 c      print *,"Processor",myrank," opened file IBOND"
  96       call getenv_loc('THETPAR',thetname)
  97       open (ithep,file=thetname,status='old',action='read')
  98 c      print *,"Processor",myrank," opened file ITHEP"
  99 #ifndef CRYST_THETA
 100       call getenv_loc('THETPARPDB',thetname_pdb)
 101       open (ithep_pdb,file=thetname_pdb,status='old',action='read')
 102 #endif
 103       call getenv_loc('ROTPAR',rotname)
 104       open (irotam,file=rotname,status='old',action='read')
 105 c      print *,"Processor",myrank," opened file IROTAM"
 106 #ifndef CRYST_SC
 107       call getenv_loc('ROTPARPDB',rotname_pdb)
 108       open (irotam_pdb,file=rotname_pdb,status='old',action='read')
 109 #endif
 110       call getenv_loc('TORPAR',torname)
 111       open (itorp,file=torname,status='old',action='read')
 112 c      print *,"Processor",myrank," opened file ITORP"
 113       call getenv_loc('TORDPAR',tordname)
 114       open (itordp,file=tordname,status='old',action='read')
 115 c      print *,"Processor",myrank," opened file ITORDP"
 116       call getenv_loc('SCCORPAR',sccorname)
 117       open (isccor,file=sccorname,status='old',action='read')
 118 c      print *,"Processor",myrank," opened file ISCCOR"
 119       call getenv_loc('FOURIER',fouriername)
 120       open (ifourier,file=fouriername,status='old',action='read')
 121 c      print *,"Processor",myrank," opened file IFOURIER"
 122       call getenv_loc('ELEPAR',elename)
 123       open (ielep,file=elename,status='old',action='read')
 124 c      print *,"Processor",myrank," opened file IELEP"
 125       call getenv_loc('SIDEPAR',sidename)
 126       open (isidep,file=sidename,status='old',action='read')
 127 c      print *,"Processor",myrank," opened file ISIDEP"
 128 c      print *,"Processor",myrank," opened parameter files"
 129 #elif (defined G77)
 130       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
 131       open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
 132 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
 133 C Get parameter filenames and open the parameter files.
 134       call getenv_loc('BONDPAR',bondname)
 135       open (ibond,file=bondname,status='old')
 136       call getenv_loc('THETPAR',thetname)
 137       open (ithep,file=thetname,status='old')
 138 #ifndef CRYST_THETA
 139       call getenv_loc('THETPARPDB',thetname_pdb)
 140       open (ithep_pdb,file=thetname_pdb,status='old')
 141 #endif
 142       call getenv_loc('ROTPAR',rotname)
 143       open (irotam,file=rotname,status='old')
 144 #ifndef CRYST_SC
 145       call getenv_loc('ROTPARPDB',rotname_pdb)
 146       open (irotam_pdb,file=rotname_pdb,status='old')
 147 #endif
 148       call getenv_loc('TORPAR',torname)
 149       open (itorp,file=torname,status='old')
 150       call getenv_loc('TORDPAR',tordname)
 151       open (itordp,file=tordname,status='old')
 152       call getenv_loc('SCCORPAR',sccorname)
 153       open (isccor,file=sccorname,status='old')
 154       call getenv_loc('FOURIER',fouriername)
 155       open (ifourier,file=fouriername,status='old')
 156       call getenv_loc('ELEPAR',elename)
 157       open (ielep,file=elename,status='old')
 158       call getenv_loc('SIDEPAR',sidename)
 159       open (isidep,file=sidename,status='old')
 160 #else
 161       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
 162      &action='read')
 163        open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
 164 C      open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
 165 C Get parameter filenames and open the parameter files.
 166       call getenv_loc('BONDPAR',bondname)
 167       open (ibond,file=bondname,status='old',action='read')
 168       call getenv_loc('THETPAR',thetname)
 169       open (ithep,file=thetname,status='old',action='read')
 170 #ifndef CRYST_THETA
 171       call getenv_loc('THETPARPDB',thetname_pdb)
 172       print *,"thetname_pdb ",thetname_pdb
 173       open (ithep_pdb,file=thetname_pdb,status='old',action='read')
 174       print *,ithep_pdb," opened"
 175 #endif
 176       call getenv_loc('ROTPAR',rotname)
 177       open (irotam,file=rotname,status='old',action='read')
 178 #ifndef CRYST_SC
 179       call getenv_loc('ROTPARPDB',rotname_pdb)
 180       open (irotam_pdb,file=rotname_pdb,status='old',action='read')
 181 #endif
 182       call getenv_loc('TORPAR',torname)
 183       open (itorp,file=torname,status='old',action='read')
 184       call getenv_loc('TORDPAR',tordname)
 185       open (itordp,file=tordname,status='old',action='read')
 186       call getenv_loc('SCCORPAR',sccorname)
 187       open (isccor,file=sccorname,status='old',action='read')
 188       call getenv_loc('FOURIER',fouriername)
 189       open (ifourier,file=fouriername,status='old',action='read')
 190       call getenv_loc('ELEPAR',elename)
 191       open (ielep,file=elename,status='old',action='read')
 192       call getenv_loc('SIDEPAR',sidename)
 193       open (isidep,file=sidename,status='old',action='read')
 194 #endif
 195 #ifndef OLDSCP
 196 C
 197 C 8/9/01 In the newest version SCp interaction constants are read from a file
 198 C Use -DOLDSCP to use hard-coded constants instead.
 199 C
 200       call getenv_loc('SCPPAR',scpname)
 201 #if defined(WINIFL) || defined(WINPGI)
 202       open (iscpp,file=scpname,status='old',readonly,shared)
 203 #elif (defined CRAY)  || (defined AIX)
 204       open (iscpp,file=scpname,status='old',action='read')
 205 #elif (defined G77)
 206       open (iscpp,file=scpname,status='old')
 207 #else
 208       open (iscpp,file=scpname,status='old',action='read')
 209 #endif
 210 #endif
 211       call getenv_loc('PATTERN',patname)
 212 #if defined(WINIFL) || defined(WINPGI)
 213       open (icbase,file=patname,status='old',readonly,shared)
 214 #elif (defined CRAY)  || (defined AIX)
 215       open (icbase,file=patname,status='old',action='read')
 216 #elif (defined G77)
 217       open (icbase,file=patname,status='old')
 218 #else
 219       open (icbase,file=patname,status='old',action='read')
 220 #endif
 221 #ifdef MPI
 222 C Open output file only for CG processes
 223 c      print *,"Processor",myrank," fg_rank",fg_rank
 224       if (fg_rank.eq.0) then
 225
 226       if (nodes.eq.1) then
 227         npos=3
 228       else
 229         npos = dlog10(dfloat(nodes-1))+1
 230       endif
 231       if (npos.lt.3) npos=3
 232       write (liczba,'(i1)') npos
 233       form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
 234      &  //')'
 235       write (liczba,form) me
 236       outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
 237      &  liczba(:ilen(liczba))
 238       intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
 239      &  //'.int'
 240       pdbname(1)=prefix(:lenpre)//'_'//pot(:lenpot)//
 241      & liczba(:ilen(liczba))
 242      &  //'.pdb'
 243       mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
 244      &  liczba(:ilen(liczba))//'.mol2'
 245       statname=prefix(:lenpre)//'_'//pot(:lenpot)//
 246      &  liczba(:ilen(liczba))//'.stat'
 247       if (lentmp.gt.0)
 248      &  call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
 249      &      //liczba(:ilen(liczba))//'.stat')
 250       rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
 251      &  //'.rst'
 252       if(usampl) then
 253           qname=prefix(:lenpre)//'_'//pot(:lenpot)//
 254      & liczba(:ilen(liczba))//'.const'
 255       endif
 256
 257       endif
 258 #else
 259       outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
 260       intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
 261       pdbname(1)=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
 262       mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
 263       statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
 264       if (lentmp.gt.0)
 265      &  call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
 266      &    //'.stat')
 267       rest2name=prefix(:ilen(prefix))//'.rst'
 268 #endif
 269 #if defined(AIX) || defined(PGI)
 270       if (me.eq.king .or. .not. out1file)
 271      &   open(iout,file=outname,status='unknown')
 272 c#define DEBUG
 273 #ifdef DEBUG
 274       if (fg_rank.gt.0) then
 275         write (liczba,'(i3.3)') myrank/nfgtasks
 276         write (ll,'(bz,i3.3)') fg_rank
 277         open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
 278      &   status='unknown')
 279       endif
 280 #endif
 281 c#undef DEBUG
 282       if(me.eq.king) then
 283        open(igeom,file=intname,status='unknown',position='append')
 284        open(ipdb,file=pdbname(1),status='unknown')
 285        open(imol2,file=mol2name,status='unknown')
 286        open(istat,file=statname,status='unknown',position='append')
 287       else
 288 c1out       open(iout,file=outname,status='unknown')
 289       endif
 290 #else
 291       if (me.eq.king .or. .not.out1file)
 292      &    open(iout,file=outname,status='unknown')
 293 c#define DEBUG
 294 #ifdef DEBUG
 295       if (fg_rank.gt.0) then
 296         print "Processor",fg_rank," opening output file"
 297         write (liczba,'(i3.3)') myrank/nfgtasks
 298         write (ll,'(bz,i3.3)') fg_rank
 299         open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
 300      &   status='unknown')
 301       endif
 302 #endif
 303 c#undef DEBUG
 304       if(me.eq.king) then
 305        open(igeom,file=intname,status='unknown',access='append')
 306        open(ipdb,file=pdbname(1),status='unknown')
 307        open(imol2,file=mol2name,status='unknown')
 308        open(istat,file=statname,status='unknown',access='append')
 309       else
 310 c1out       open(iout,file=outname,status='unknown')
 311       endif
 312 #endif
 313 csa      csa_rbank=prefix(:lenpre)//'.CSA.rbank'
 314 csa      csa_seed=prefix(:lenpre)//'.CSA.seed'
 315 csa      csa_history=prefix(:lenpre)//'.CSA.history'
 316 csa      csa_bank=prefix(:lenpre)//'.CSA.bank'
 317 csa      csa_bank1=prefix(:lenpre)//'.CSA.bank1'
 318 csa      csa_alpha=prefix(:lenpre)//'.CSA.alpha'
 319 csa      csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
 320 csac!bankt      csa_bankt=prefix(:lenpre)//'.CSA.bankt'
 321 csa      csa_int=prefix(:lenpre)//'.int'
 322 csa      csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
 323 csa      csa_native_int=prefix(:lenpre)//'.CSA.native.int'
 324 csa      csa_in=prefix(:lenpre)//'.CSA.in'
 325 c      print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
 326 C Write file names
 327       if (me.eq.king)then
 328       write (iout,'(80(1h-))')
 329       write (iout,'(30x,a)') "FILE ASSIGNMENT"
 330       write (iout,'(80(1h-))')
 331       write (iout,*) "Input file                      : ",
 332      &  pref_orig(:ilen(pref_orig))//'.inp'
 333       write (iout,*) "Output file                     : ",
 334      &  outname(:ilen(outname))
 335       write (iout,*)
 336       write (iout,*) "Sidechain potential file        : ",
 337      &  sidename(:ilen(sidename))
 338 #ifndef OLDSCP
 339       write (iout,*) "SCp potential file              : ",
 340      &  scpname(:ilen(scpname))
 341 #endif
 342       write (iout,*) "Electrostatic potential file    : ",
 343      &  elename(:ilen(elename))
 344       write (iout,*) "Cumulant coefficient file       : ",
 345      &  fouriername(:ilen(fouriername))
 346       write (iout,*) "Torsional parameter file        : ",
 347      &  torname(:ilen(torname))
 348       write (iout,*) "Double torsional parameter file : ",
 349      &  tordname(:ilen(tordname))
 350       write (iout,*) "SCCOR parameter file : ",
 351      &  sccorname(:ilen(sccorname))
 352       write (iout,*) "Bond & inertia constant file    : ",
 353      &  bondname(:ilen(bondname))
 354       write (iout,*) "Bending parameter file          : ",
 355      &  thetname(:ilen(thetname))
 356       write (iout,*) "Rotamer parameter file          : ",
 357      &  rotname(:ilen(rotname))
 358       write (iout,*) "Threading database              : ",
 359      &  patname(:ilen(patname))
 360       if (lentmp.ne.0)
 361      &write (iout,*)" DIRTMP                          : ",
 362      &  tmpdir(:lentmp)
 363       write (iout,'(80(1h-))')
 364       endif
 365       return
 366       end
 367