X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_Eshel%2FCOMMON.IOUNITS;fp=source%2Funres%2Fsrc_Eshel%2FCOMMON.IOUNITS;h=b0a4c8a1d60638dabf1d3fe67e02c6df5f97cc75;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=0000000000000000000000000000000000000000;hpb=325eda160c9ad2982501e091ca40606a29043712;p=unres.git

diff --git a/source/unres/src_Eshel/COMMON.IOUNITS b/source/unres/src_Eshel/COMMON.IOUNITS
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+C-----------------------------------------------------------------------
+C I/O units used by the program
+C-----------------------------------------------------------------------
+C 9/18/99 - unit ifourier and filename fouriername included to identify
+C the file from which the coefficients of second-order Fourier expansion
+C of the local-interaction energy are read.
+C 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
+C included.
+C-----------------------------------------------------------------------
+C General I/O units & files
+      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,npdbfile
+      common /iounits/ 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,npdbfile
+      character*256 outname,intname,pdbname(10000),mol2name,statname,
+     &        intinname,
+     &        entname,prefix,secpred,rest2name,qname,cartname,tmpdir,
+     &        mremd_rst_name,curdir,pref_orig
+      character*4 liczba
+      common /fnames/ outname,intname,pdbname,mol2name,statname,
+     &       intinname,entname,prefix,pot,secpred,rest2name,qname,
+     &       cartname,tmpdir,mremd_rst_name,curdir,pref_orig,liczba
+C CSA I/O units & files
+      character*256 csa_rbank,csa_seed,csa_history,csa_bank,
+     & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
+     & csa_bank_reminimized,csa_native_int,csa_in
+      common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,
+     & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
+     & csa_bank_reminimized,csa_native_int,csa_in
+      integer icsa_rbank,icsa_seed,icsa_history,icsa_bank,
+     & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
+     & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
+      common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,
+     & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
+     & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
+C Parameter files
+      character*256 bondname,thetname,rotname,torname,tordname,
+     &       fouriername,elename,sidename,scpname,sccorname,patname,
+     &       thetname_pdb,rotname_pdb
+      common /parfiles/ bondname,thetname,rotname,torname,tordname,
+     &       fouriername,elename,sidename,scpname,sccorname,patname,
+     &       thetname_pdb,rotname_pdb
+      character*3 pot
+C-----------------------------------------------------------------------
+C INP    - main input file
+C IOUT   - list file
+C IGEOM  - geometry output in the form of virtual-chain internal coordinates
+C INTIN  - geometry input (for multiple conformation processing) in int. coords.
+C IPDB   - Cartesian-coordinate output in PDB format
+C IMOL2  - Cartesian-coordinate output in Tripos mol2 format
+C IPDBIN - PDB input file
+C ITHEP  - virtual-bond torsional angle parametrs
+C IROTAM - side-chain geometry and local-interaction parameters
+C ITORP  - torsional parameters
+C ITORDP  - double torsional parameters
+C IFOURIER - coefficients of the expansion of local-interaction energy 
+C IELEP  - electrostatic-interaction parameters
+C ISIDEP - side-chain interaction parameters.
+C ISCPP  - SCp interaction parameters.
+C IBOND  - virtual-bond constant parameters and moments of inertia.
+C ISCCOR - parameters of the potential of SCCOR term
+C ICBASE - data base with Cartesian coords of known structures.
+C ISTAT  - energies and other conf. characteristics from an MCM run.
+C IENTIN - entropy from preceeding simulation(s) to be read in.
+C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
+C-----------------------------------------------------------------------