X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2Fio_units.F90;fp=source%2Funres%2Fdata%2Fio_units.F90;h=909e6fd698dbd893c8132a35006968326a1ee78e;hb=df2469d9ac903d93889867f4e50e9bf6c428c1c6;hp=0000000000000000000000000000000000000000;hpb=fe0a8e52832b7703fb74f8b6909871fc17047a02;p=unres4.git diff --git a/source/unres/data/io_units.F90 b/source/unres/data/io_units.F90 new file mode 100644 index 0000000..909e6fd --- /dev/null +++ b/source/unres/data/io_units.F90 @@ -0,0 +1,78 @@ + 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,iliptranpar,itube, & + ibond_nucl,ithep_nucl,irotam_nucl,itorp_nucl,itordp_nucl, & + isidep_nucl,iscpp_nucl,isidep_scbase,isidep_pepbase,isidep_scpho,& + isidep_peppho,iion +#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,liptranname,tubename, & + bondname_nucl,thetname_nucl,rotname_nucl,torname_nucl, & + tordname_nucl,sidename_nucl,scpname_nucl, & + sidename_scbase,pepname_pepbase,pepname_scpho,pepname_peppho, & + ionname +!----------------------------------------------------------------------- +! 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