X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-NEWSC%2FCOMMON.IOUNITS;fp=source%2Fcluster%2Fwham%2Fsrc-NEWSC%2FCOMMON.IOUNITS;h=c97090dffb38c34dcc4c4faa4c34990c26d2f7f9;hb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;hp=0000000000000000000000000000000000000000;hpb=5029bcbf14f3cbd61762ac3616d2d4105bfd0593;p=unres.git diff --git a/source/cluster/wham/src-NEWSC/COMMON.IOUNITS b/source/cluster/wham/src-NEWSC/COMMON.IOUNITS new file mode 100644 index 0000000..c97090d --- /dev/null +++ b/source/cluster/wham/src-NEWSC/COMMON.IOUNITS @@ -0,0 +1,61 @@ +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,isidep1,ibond,isccor,jrms,jplot + common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep, + & irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,icbase, + & istat,ientin,ientout,isidep1,ibond,isccor,jrms,jplot + character*256 outname,intname,pdbname,mol2name,statname,intinname, + & entname,restartname,prefix,scratchdir,sidepname,pdbfile, + & sccorname,rmsname,prefintin,prefout + common /fnames/ outname,intname,pdbname,mol2name,statname, + & intinname,entname,restartname,prefix,pot,scratchdir, + & sccorname,sidepname,pdbfile,rmsname,prefintin,prefout +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 + 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 +C Parameter files + character*256 bondname,thetname,rotname,torname,tordname, + & fouriername,elename,sidename,scpname,patname + common /parfiles/ thetname,rotname,torname,tordname,bondname, + & fouriername,elename,sidename,scpname,patname + 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 ICBASE - data base with Cartesian coords of known structures. +C ISTAT - energies and other conf. characteristics from an MCM run. +C IENTIN - entropy from preceding simulation(s) to be read in. +C-----------------------------------------------------------------------