rename

[unres4.git] / source / unres / data / CSA_data.F90

diff --git a/source/unres/data/CSA_data.F90 b/source/unres/data/CSA_data.F90
new file mode 100644 (file)
index 0000000..cd5835d
--- /dev/null
+++ b/source/unres/data/CSA_data.F90
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+      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