changes in wham
[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,ithep_pdb,irotam_pdb,itorkcc,ithetkcc
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      &        itorkcc,ithetkcc
20       character*256 outname,intname,pdbname,mol2name,statname,intinname,
21      &        entname,prefix,secpred,rest2name,qname,cartname,tmpdir,
22      &        mremd_rst_name,curdir,pref_orig
23       character*4 liczba
24       common /fnames/ outname,intname,pdbname,mol2name,statname,
25      &       intinname,entname,prefix,pot,secpred,rest2name,qname,
26      &       cartname,tmpdir,mremd_rst_name,curdir,pref_orig,liczba
27 C CSA I/O units & files
28       character*256 csa_rbank,csa_seed,csa_history,csa_bank,
29      & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
30      & csa_bank_reminimized,csa_native_int,csa_in
31       common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,
32      & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
33      & csa_bank_reminimized,csa_native_int,csa_in
34       integer icsa_rbank,icsa_seed,icsa_history,icsa_bank,
35      & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
36      & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
37       common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,
38      & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
39      & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
40 C Parameter files
41       character*256 bondname,thetname,rotname,torname,tordname,
42      &       fouriername,elename,sidename,scpname,sccorname,patname,
43      &       thetname_pdb,rotname_pdb,liptranname,thetkccname,
44      &       torkccname
45
46       common /parfiles/ bondname,thetname,rotname,torname,tordname,
47      &       fouriername,elename,sidename,scpname,sccorname,patname,
48      &       thetname_pdb,rotname_pdb,liptranname,thetkccname,
49      &       torkccname
50       character*3 pot
51 C-----------------------------------------------------------------------
52 C INP    - main input file
53 C IOUT   - list file
54 C IGEOM  - geometry output in the form of virtual-chain internal coordinates
55 C INTIN  - geometry input (for multiple conformation processing) in int. coords.
56 C IPDB   - Cartesian-coordinate output in PDB format
57 C IMOL2  - Cartesian-coordinate output in Tripos mol2 format
58 C IPDBIN - PDB input file
59 C ITHEP  - virtual-bond torsional angle parametrs
60 C IROTAM - side-chain geometry and local-interaction parameters
61 C ITORP  - torsional parameters
62 C ITORDP  - double torsional parameters
63 C IFOURIER - coefficients of the expansion of local-interaction energy 
64 C IELEP  - electrostatic-interaction parameters
65 C ISIDEP - side-chain interaction parameters.
66 C ISCPP  - SCp interaction parameters.
67 C IBOND  - virtual-bond constant parameters and moments of inertia.
68 C ISCCOR - parameters of the potential of SCCOR term
69 C ICBASE - data base with Cartesian coords of known structures.
70 C ISTAT  - energies and other conf. characteristics from an MCM run.
71 C IENTIN - entropy from preceeding simulation(s) to be read in.
72 C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
73 C-----------------------------------------------------------------------