module csa_data !----------------------------------------------------------------------------- ! Maximum number of generated conformations integer,parameter :: mxio=1000 ! Maximum number of n7 generated conformations integer,parameter :: mxio2=100 ! Maxmimum number of angles per residue integer,parameter :: mxang=4 ! Maximum number of chains integer,parameter :: mxch=1 !----------------------------------------------------------------------------- ! commom.bank ! common/varin/ real(kind=8),dimension(:,:,:,:),allocatable :: dihang_in !(mxang,maxres,mxch,mxio) ! common/minvar/ ! real(kind=8),dimension(:,:,:,:),allocatable :: dihang !(mxang,maxres,mxch,mxio) real(kind=8),dimension(:),allocatable :: rmsn,pncn !(mxio) ! integer,dimension(:),allocatable :: nss_out !(mxio) ! integer,dimension(:,:),allocatable ::iss_out,jss_out !(maxss,mxio) ! common/bank/ real(kind=8),dimension(:,:,:,:),allocatable :: rvar,bvar!(mxang,maxres,mxch,mxio) real(kind=8),dimension(:),allocatable :: bene,rene,& brmsn,rrmsn,bpncn,rpncn !(mxio) integer,dimension(:),allocatable :: ibank!,is,jbank !(mxio) real(kind=8) :: cutdif,&!,avedif,difmin,ebmin,ebmax,ebmaxt,& dele,difcut,rmscut,pnccut ! real(kind=8),dimension(:,:),allocatable :: dij !(mxio,mxio) integer :: ibmin,ibmax,nbank,ntbank,ntbankm,nconf,iuse,& nstep,icycle,iseed,iref,nconf_in,ilastnstep,nadd ! common/bank_disulfid/ integer,dimension(:),allocatable :: bvar_nss,bvar_ns !(mxio) integer,dimension(:,:),allocatable :: bvar_s !(maxss,mxio) integer,dimension(:,:,:),allocatable :: bvar_ss !(2,maxss,mxio) !----------------------------------------------------------------------- ! common.iounits ! I/O units used by the program !----------------------------------------------------------------------- ! 9/18/99 - unit ifourier and filename fouriername included to identify ! the file from which the coefficients of second-order Fourier expansion ! of the local-interaction energy are read. ! 8/9/01 - file for SCP interaction constants named scpname (unit iscpp) ! included. !----------------------------------------------------------------------- ! CSA I/O units & files ! common /csafiles/ character(len=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 /csaunits/ 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,icsa_pdb !----------------------------------------------------------------------------- ! common.csa integer :: irestart,ndiff ! common/alphaa/ ! integer,dimension(:),allocatable :: ngroup !(mxgr) ! integer,dimension(:,:,:),allocatable :: igroup !(3,mxang,mxgr) integer :: numch ! common/csa_input/ real(kind=8) :: cut1,cut2,estop real(kind=8) :: eglob_csa integer :: jstart,jend,& n1,n2,n3,n4,n5,n6,n7,n8,n9,n14,n15,n16,n17,n18,n0,& is1,is2,nseed,ntotal,icmax,nstmax,nran0,nran1,irr integer :: nglob_csa,nmin_csa ! common/dih_control/ real(kind=8) :: rdih_bias ! common/diffcuta/ real(kind=8) :: diffcut !----------------------------------------------------------------------------- ! Maximum number of groups of angles integer :: mxgr !----------------------------------------------------------------------------- real(kind=8) :: rmsdbc1 !----------------------------------------------------------------------------- end module csa_data