2 !---------------------------------------------------------------------------
4 !---------------------------------------------------------------------------
5 ! commom.contacts (in energy_data)
7 integer,dimension(:),allocatable :: nsccont_frag_ref !(mmaxfrag) !wham
8 integer,dimension(:,:,:),allocatable :: isccont_frag_ref !(2,maxcont,mmaxfrag) !wham
9 !-----------------------------------------------------------------------------
12 real(kind=8),dimension(:,:),allocatable :: rmsfrag,&
13 nc_fragm !(maxfrag,maxlevel)
14 real(kind=8),dimension(:,:),allocatable :: qfrag !(maxfrag,2)
15 real(kind=8) :: rmscut_base_low,rmscut_base_up,&
17 real(kind=8),dimension(:,:,:),allocatable :: rmscutfrag !(2,maxfrag,maxlevel)
18 real(kind=8) :: rms_nat,qnat,rmsang
19 real(kind=8),dimension(:),allocatable :: ang_cut,ang_cut1,frac_min!(maxfrag)
20 integer,dimension(:,:),allocatable :: nc_req_setf,npiece,&
21 ielecont,isccont,irms,ishifft,len_frag !(maxfrag,maxlevel)
22 integer,dimension(:,:,:),allocatable :: ncont_nat,&
23 n_shift !(2,maxfrag,maxlevel)
24 integer,dimension(:),allocatable :: nfrag !(maxlevel)
25 integer,dimension(:),allocatable :: isnfrag !(maxlevel+1)
26 integer,dimension(:,:,:),allocatable :: ifrag !(2,maxpiece,maxfrag)
27 integer,dimension(:,:,:),allocatable :: ipiece !(maxpiece,maxfrag,2:maxlevel)
28 integer,dimension(:),allocatable ::istruct,iloc,nlist_frag !(maxfrag)
29 integer,dimension(:,:),allocatable :: iclass !(maxlevel*maxfrag,maxlevel)
30 integer :: iscore,nlevel,ibase
31 logical :: lgrp,lgrp_out,binary
32 integer,dimension(:,:),allocatable :: list_frag !(maxres,maxfrag)
34 real(kind=8) :: angcut_hel,angcut1_hel,angcut_bet,angcut1_bet,&
35 angcut_strand,angcut1_strand,frac_min_set,ncfrac_hel,&
36 ncfrac_bet,ncfrac_pair,frac_sec
37 integer :: ncreq_hel,ncreq_bet,ncreq_pair,irms_pair,&
38 icont_pair,isplit_bet,nshift_hel,nshift_bet,nshift_strand,&
39 nshift_pair,irms_single,icont_single,iloc_single
40 !---------------------------------------------------------------------------
42 ! Angles from experimental structure
44 real(kind=8),dimension(:),allocatable :: vbld_ref,theta_ref,&
45 phi_ref,alph_ref,omeg_ref !(maxres)
46 !---------------------------------------------------------------------------
49 real(kind=8),dimension(:,:),allocatable :: sig_comp,chi_comp,&
50 chip_comp,sc_cutoff !(ntyp,ntyp)
51 ! real(kind=8),dimension(ntyp,ntyp) :: sig_comp,chi_comp,&
52 ! chip_comp,sc_cutoff !(ntyp,ntyp)
53 !---------------------------------------------------------------------------
54 !---------------------------------------------------------------------------
55 end module w_compar_data