Merge branch 'bartek' of mmka.chem.univ.gda.pl:unres into bartek
[unres.git] / source / unres / src_MIN / 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,ithep_pdb,irotam_pdb
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,ithep_pdb,irotam_pdb
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      &       thetname_pdb,rotname_pdb
43       common /parfiles/ bondname,thetname,rotname,torname,tordname,
44      &       fouriername,elename,sidename,scpname,sccorname,patname,
45      &       thetname_pdb,rotname_pdb
46       character*3 pot
47 C-----------------------------------------------------------------------
48 C INP    - main input file
49 C IOUT   - list file
50 C IGEOM  - geometry output in the form of virtual-chain internal coordinates
51 C INTIN  - geometry input (for multiple conformation processing) in int. coords.
52 C IPDB   - Cartesian-coordinate output in PDB format
53 C IMOL2  - Cartesian-coordinate output in Tripos mol2 format
54 C IPDBIN - PDB input file
55 C ITHEP  - virtual-bond torsional angle parametrs
56 C IROTAM - side-chain geometry and local-interaction parameters
57 C ITORP  - torsional parameters
58 C ITORDP  - double torsional parameters
59 C IFOURIER - coefficients of the expansion of local-interaction energy 
60 C IELEP  - electrostatic-interaction parameters
61 C ISIDEP - side-chain interaction parameters.
62 C ISCPP  - SCp interaction parameters.
63 C IBOND  - virtual-bond constant parameters and moments of inertia.
64 C ISCCOR - parameters of the potential of SCCOR term
65 C ICBASE - data base with Cartesian coords of known structures.
66 C ISTAT  - energies and other conf. characteristics from an MCM run.
67 C IENTIN - entropy from preceeding simulation(s) to be read in.
68 C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
69 C-----------------------------------------------------------------------