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/2 ! ! 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