rename

[unres4.git] / source / unres / data / io_units.F90

diff --git a/source/unres/data/io_units.F90 b/source/unres/data/io_units.F90
new file mode 100644 (file)
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--- /dev/null
+++ b/source/unres/data/io_units.F90
@@ -0,0 +1,71 @@
+      module io_units
+!-----------------------------------------------------------------------
+! common.iounits
+! I/O units used by the program
+!-----------------------------------------------------------------------
+! 9/18/99 - unit ifourier and filename fouriername included to identify
+! the file from which the coefficients of second-order Fourier expansion
+! of the local-interaction energy are read.
+! 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
+! included.
+!-----------------------------------------------------------------------
+! General I/O units & files
+!      common /iounits/
+      integer :: inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,&
+       itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat,ientin,&
+       ientout,izs1,isecpred,ibond,irest2,iifrag,icart,irest1,isccor,&
+       ithep_pdb,irotam_pdb
+#ifdef WHAM_RUN
+! el wham iounits
+      integer :: isidep1,ihist,iweight,izsc,idistr
+#endif
+#ifdef CLUSTER
+! el cluster iounits
+      integer :: jrms,jplot
+#endif
+!
+!      common /fnames/
+      character(len=256) :: outname,intname,pdbname,mol2name,statname,&
+       intinname,entname,prefix,secpred,rest2name,qname,cartname,&
+       tmpdir,mremd_rst_name,curdir,pref_orig
+#ifdef CLUSTER
+      integer :: isidep1
+      character(len=256) :: rmsname,prefintin,prefout
+#endif
+!#ifdef WHAM_RUN
+! el wham iounits
+      character(len=256) :: restartnam,scratchdir,sidepname,pdbfile,&
+                            histname,zscname
+      character(len=4) :: liczba
+      character(len=3) :: pot
+!#endif
+! Parameter files
+!      common /parfiles/
+      character(len=256) :: bondname,thetname,rotname,torname,tordname,&
+       fouriername,elename,sidename,scpname,sccorname,patname,&
+       thetname_pdb,rotname_pdb
+!-----------------------------------------------------------------------
+! INP    - main input file
+! IOUT   - list file
+! IGEOM  - geometry output in the form of virtual-chain internal coordinates
+! INTIN  - geometry input (for multiple conformation processing) in int. coords.
+! IPDB   - Cartesian-coordinate output in PDB format
+! IMOL2  - Cartesian-coordinate output in Tripos mol2 format
+! IPDBIN - PDB input file
+! ITHEP  - virtual-bond torsional angle parametrs
+! IROTAM - side-chain geometry and local-interaction parameters
+! ITORP  - torsional parameters
+! ITORDP  - double torsional parameters
+! IFOURIER - coefficients of the expansion of local-interaction energy 
+! IELEP  - electrostatic-interaction parameters
+! ISIDEP - side-chain interaction parameters.
+! ISCPP  - SCp interaction parameters.
+! IBOND  - virtual-bond constant parameters and moments of inertia.
+! ISCCOR - parameters of the potential of SCCOR term
+! ICBASE - data base with Cartesian coords of known structures.
+! ISTAT  - energies and other conf. characteristics from an MCM run.
+! IENTIN - entropy from preceeding simulation(s) to be read in.
+! SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+      end module io_units