2 !-----------------------------------------------------------------------------
3 ! Maximum number of generated conformations
4 integer,parameter :: mxio=1000
5 ! Maximum number of n7 generated conformations
6 integer,parameter :: mxio2=100
7 ! Maxmimum number of angles per residue
8 integer,parameter :: mxang=4
9 ! Maximum number of chains
10 integer,parameter :: mxch=1
11 !-----------------------------------------------------------------------------
14 real(kind=8),dimension(:,:,:,:),allocatable :: dihang_in !(mxang,maxres,mxch,mxio)
16 ! real(kind=8),dimension(:,:,:,:),allocatable :: dihang !(mxang,maxres,mxch,mxio)
17 real(kind=8),dimension(:),allocatable :: rmsn,pncn !(mxio)
18 ! integer,dimension(:),allocatable :: nss_out !(mxio)
19 ! integer,dimension(:,:),allocatable ::iss_out,jss_out !(maxss,mxio)
21 real(kind=8),dimension(:,:,:,:),allocatable :: rvar,bvar!(mxang,maxres,mxch,mxio)
22 real(kind=8),dimension(:),allocatable :: bene,rene,&
23 brmsn,rrmsn,bpncn,rpncn !(mxio)
24 integer,dimension(:),allocatable :: ibank!,is,jbank !(mxio)
25 real(kind=8) :: cutdif,&!,avedif,difmin,ebmin,ebmax,ebmaxt,&
26 dele,difcut,rmscut,pnccut
27 ! real(kind=8),dimension(:,:),allocatable :: dij !(mxio,mxio)
28 integer :: ibmin,ibmax,nbank,ntbank,ntbankm,nconf,iuse,&
29 nstep,icycle,iseed,iref,nconf_in,ilastnstep,nadd
30 ! common/bank_disulfid/
31 integer,dimension(:),allocatable :: bvar_nss,bvar_ns !(mxio)
32 integer,dimension(:,:),allocatable :: bvar_s !(maxss,mxio)
33 integer,dimension(:,:,:),allocatable :: bvar_ss !(2,maxss,mxio)
34 !-----------------------------------------------------------------------
36 ! I/O units used by the program
37 !-----------------------------------------------------------------------
38 ! 9/18/99 - unit ifourier and filename fouriername included to identify
39 ! the file from which the coefficients of second-order Fourier expansion
40 ! of the local-interaction energy are read.
41 ! 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
43 !-----------------------------------------------------------------------
44 ! CSA I/O units & files
46 character(len=256) :: csa_rbank,csa_seed,csa_history,csa_bank,&
47 csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,&
48 csa_bank_reminimized,csa_native_int,csa_in
50 integer :: icsa_rbank,icsa_seed,icsa_history,icsa_bank,&
51 icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,&
52 icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
53 !-----------------------------------------------------------------------------
55 integer :: irestart,ndiff
57 ! integer,dimension(:),allocatable :: ngroup !(mxgr)
58 ! integer,dimension(:,:,:),allocatable :: igroup !(3,mxang,mxgr)
61 real(kind=8) :: cut1,cut2,estop
62 real(kind=8) :: eglob_csa
63 integer :: jstart,jend,&
64 n1,n2,n3,n4,n5,n6,n7,n8,n9,n14,n15,n16,n17,n18,n0,&
65 is1,is2,nseed,ntotal,icmax,nstmax,nran0,nran1,irr
66 integer :: nglob_csa,nmin_csa
68 real(kind=8) :: rdih_bias
70 real(kind=8) :: diffcut
71 !-----------------------------------------------------------------------------
72 ! Maximum number of groups of angles
74 !-----------------------------------------------------------------------------
75 real(kind=8) :: rmsdbc1
76 !-----------------------------------------------------------------------------