source/wham/src-M/COMMON.IOUNITS

   1 C-----------------------------------------------------------------------
   2 C I/O units used by the program
   3 C-----------------------------------------------------------------------
   4 C 9/18/99 - unit ifourier and filename fouriername included to identify
   5 C the file from which the coefficients of second-order Fourier expansion
   6 C of the local-interaction energy are read.
   7 C 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
   8 C included.
   9 C-----------------------------------------------------------------------
  10 C General I/O units & files
  11       integer inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,
  12      &        itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,icbase,
  13      &        istat,ientin,ientout,isidep1,ibond,ihist,izsc,idistr,
  14      &        iliptranpar,itube
  15       common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,
  16      &        irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,isccor,
  17      &        icbase,istat,ientin,ientout,isidep1,ibond,ihist,izsc,
  18      &        idistr,iliptranpar,itube
  19       character*256 outname,intname,pdbname,mol2name,statname,intinname,
  20      &        entname,restartname,prefix,scratchdir,sidepname,pdbfile,
  21      &        histname,zscname
  22       common /fnames/ outname,intname,pdbname,mol2name,statname,
  23      &       intinname,entname,restartname,prefix,pot,scratchdir,
  24      &       sidepname,pdbfile,histname,zscname
  25 C Parameter files
  26       character*256 bondname,thetname,rotname,torname,tordname,
  27      &       fouriername,elename,sidename,scpname,sccorname,patname,
  28      &       liptranname,tubename
  29       common /parfiles/ thetname,rotname,torname,tordname,bondname,
  30      &       fouriername,elename,sidename,scpname,sccorname,patname,
  31      &       liptranname,tubename
  32       character*3 pot
  33 C-----------------------------------------------------------------------
  34 C INP    - main input file
  35 C IOUT   - list file
  36 C IGEOM  - geometry output in the form of virtual-chain internal coordinates
  37 C INTIN  - geometry input (for multiple conformation processing) in int. coords.
  38 C IPDB   - Cartesian-coordinate output in PDB format
  39 C IMOL2  - Cartesian-coordinate output in Tripos mol2 format
  40 C IPDBIN - PDB input file
  41 C ITHEP  - virtual-bond torsional angle parametrs
  42 C IROTAM - side-chain geometry and local-interaction parameters
  43 C ITORP  - torsional parameters
  44 C ITORDP  - double torsional parameters
  45 C IFOURIER - coefficients of the expansion of local-interaction energy
  46 C IELEP  - electrostatic-interaction parameters
  47 C ISIDEP - side-chain interaction parameters.
  48 C ISCPP  - SCp interaction parameters.
  49 C IBOND  - virtual-bond constant parameters and moments of inertia.
  50 C ISCCOR - parameters of the potential of SCCOR term
  51 C ICBASE - data base with Cartesian coords of known structures.
  52 C ISTAT  - energies and other conf. characteristics from an MCM run.
  53 C IENTIN - entropy from preceding simulation(s) to be read in.
  54 C-----------------------------------------------------------------------