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