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[unres4.git] / source / cluster / clust_data.F90

diff --git a/source/cluster/clust_data.F90 b/source/cluster/clust_data.F90
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+      module clust_data
+!-----------------------------------------------------------------------------
+!*****************************************************************
+!
+! Array dimensions for the clustering programs:
+!
+! Max. number of conformations in the data set.
+!
+      integer,PARAMETER :: MAXCONF=13000
+      integer,parameter :: maxstr_proc=maxconf
+!
+! Max. number of "distances" between conformations.
+!
+      integer,PARAMETER :: MAXDIST=(maxstr_proc*(maxstr_proc-1))/2
+!
+! Max. number of clusters. Should be set to MAXCONF; change only if there are
+! problems with memory. In such a case be suspicious about the results, however!
+!
+      integer,PARAMETER :: MAXGR=maxstr_proc
+!
+! Max. number of conformations in a cluster. Remark above applies also here.
+!
+      integer,PARAMETER :: MAXINGR=maxstr_proc
+!
+! Max. number of cut-off values
+!
+      integer,PARAMETER :: MAX_CUT=5
+!
+! Max. number of properties
+!
+      integer,PARAMETER :: MAXPROP=5
+!
+! Max. number of temperatures
+      integer,parameter :: maxT=5
+!
+! Max. number of S-S bridges
+      integer,parameter :: maxss=20
+!
+!******************************************************************
+!COMMON.CLUSTER
+!      common /clu/
+      real(kind=4),dimension(:),allocatable :: diss !(maxdist)
+      real(kind=8),dimension(:),allocatable :: energy,totfree !(0:maxconf)
+      real(kind=8),dimension(:,:),allocatable :: enetb !(max_ene,maxstr_proc)
+      real(kind=8),dimension(:),allocatable :: entfac !(maxconf)
+      real(kind=8),dimension(:),allocatable :: totfree_gr !(maxgr)
+      real(kind=8),dimension(:),allocatable :: rcutoff !(max_cut+1)
+      real(kind=8) :: ecut
+      integer :: ncut
+      logical :: min_var,tree,plot_tree,lgrp
+!      common /clu1/
+      integer,dimension(:),allocatable :: licz,iass !(maxgr)
+      integer,dimension(:,:),allocatable :: nconf !(maxgr,maxingr)
+      integer,dimension(:,:),allocatable :: iass_tot !(maxgr,max_cut)
+      integer,dimension(:),allocatable :: list_conf !(maxconf)
+      integer :: ngr
+!      common /alles/
+      real(kind=4),dimension(:,:,:),allocatable :: allcart !(3,maxres2,maxstr_proc)
+      real(kind=8),dimension(:),allocatable :: rmstb !(maxconf)
+      integer,dimension(:),allocatable :: mult !(maxres)
+      integer,dimension(:),allocatable :: nss_all !(maxstr_proc)
+      integer,dimension(:,:),allocatable :: ihpb_all,jhpb_all !(maxss,maxstr_proc)
+      integer,dimension(:),allocatable :: icc,iscore !(maxconf)
+      integer :: nprop
+!COMMON.TEMPFAC
+!      common /factemp/
+      real(kind=8),dimension(:,:),allocatable :: tempfac !(2,maxres)
+!COMMON.FREE
+!      common /free/
+      integer :: nT
+      real(kind=8) :: prob_limit
+      real(kind=8),dimension(:),allocatable :: beta_h !(maxT)
+!-----------------------------------------------------------------------------
+      end module clust_data