Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology
[unres.git] / source / unres / src_MD-M / COMMON.IOUNITS
1 C-----------------------------------------------------------------------
2 C I/O units used by the program
3 C-----------------------------------------------------------------------
4 C 9/18/99 - unit ifourier and filename fouriername included to identify
5 C the file from which the coefficients of second-order Fourier expansion
6 C of the local-interaction energy are read.
7 C 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
8 C included.
9 C-----------------------------------------------------------------------
10 C General I/O units & files
11       integer inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,
12      &        itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat,
13      &        ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,icart,
14      &        irest1,isccor
15       common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,
16      &        irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,
17      &        istat,ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,
18      &        icart,irest1,isccor
19       character*256 outname,intname,pdbname,mol2name,statname,intinname,
20      &        entname,prefix,secpred,rest2name,qname,cartname,tmpdir,
21      &        mremd_rst_name,curdir,pref_orig
22       character*4 liczba
23       common /fnames/ outname,intname,pdbname,mol2name,statname,
24      &       intinname,entname,prefix,pot,secpred,rest2name,qname,
25      &       cartname,tmpdir,mremd_rst_name,curdir,pref_orig,liczba
26 C CSA I/O units & files
27       character*256 csa_rbank,csa_seed,csa_history,csa_bank,
28      & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
29      & csa_bank_reminimized,csa_native_int,csa_in
30       common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,
31      & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
32      & csa_bank_reminimized,csa_native_int,csa_in
33       integer icsa_rbank,icsa_seed,icsa_history,icsa_bank,
34      & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
35      & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
36       common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,
37      & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
38      & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
39 C Parameter files
40       character*256 bondname,thetname,rotname,torname,tordname,
41      &       fouriername,elename,sidename,scpname,sccorname,patname
42       common /parfiles/ bondname,thetname,rotname,torname,tordname,
43      &       fouriername,elename,sidename,scpname,sccorname,patname
44       character*3 pot
45 C-----------------------------------------------------------------------
46 C INP    - main input file
47 C IOUT   - list file
48 C IGEOM  - geometry output in the form of virtual-chain internal coordinates
49 C INTIN  - geometry input (for multiple conformation processing) in int. coords.
50 C IPDB   - Cartesian-coordinate output in PDB format
51 C IMOL2  - Cartesian-coordinate output in Tripos mol2 format
52 C IPDBIN - PDB input file
53 C ITHEP  - virtual-bond torsional angle parametrs
54 C IROTAM - side-chain geometry and local-interaction parameters
55 C ITORP  - torsional parameters
56 C ITORDP  - double torsional parameters
57 C IFOURIER - coefficients of the expansion of local-interaction energy 
58 C IELEP  - electrostatic-interaction parameters
59 C ISIDEP - side-chain interaction parameters.
60 C ISCPP  - SCp interaction parameters.
61 C IBOND  - virtual-bond constant parameters and moments of inertia.
62 C ISCCOR - parameters of the potential of SCCOR term
63 C ICBASE - data base with Cartesian coords of known structures.
64 C ISTAT  - energies and other conf. characteristics from an MCM run.
65 C IENTIN - entropy from preceeding simulation(s) to be read in.
66 C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
67 C-----------------------------------------------------------------------