module w_compar_data !--------------------------------------------------------------------------- ! use names !--------------------------------------------------------------------------- ! commom.contacts (in energy_data) ! common /contacts/ integer,dimension(:),allocatable :: nsccont_frag_ref !(mmaxfrag) !wham integer,dimension(:,:,:),allocatable :: isccont_frag_ref !(2,maxcont,mmaxfrag) !wham !----------------------------------------------------------------------------- ! COMMON.COMPAR ! common /compar/ real(kind=8),dimension(:,:),allocatable :: rmsfrag,& nc_fragm !(maxfrag,maxlevel) real(kind=8),dimension(:,:),allocatable :: qfrag !(maxfrag,2) real(kind=8) :: rmscut_base_low,rmscut_base_up,& rmsup_lim,rmsupup_lim real(kind=8),dimension(:,:,:),allocatable :: rmscutfrag !(2,maxfrag,maxlevel) real(kind=8) :: rms_nat,qnat,rmsang real(kind=8),dimension(:),allocatable :: ang_cut,ang_cut1,frac_min!(maxfrag) integer,dimension(:,:),allocatable :: nc_req_setf,npiece,& ielecont,isccont,irms,ishifft,len_frag !(maxfrag,maxlevel) integer,dimension(:,:,:),allocatable :: ncont_nat,& n_shift !(2,maxfrag,maxlevel) integer,dimension(:),allocatable :: nfrag !(maxlevel) integer,dimension(:),allocatable :: isnfrag !(maxlevel+1) integer,dimension(:,:,:),allocatable :: ifrag !(2,maxpiece,maxfrag) integer,dimension(:,:,:),allocatable :: ipiece !(maxpiece,maxfrag,2:maxlevel) integer,dimension(:),allocatable ::istruct,iloc,nlist_frag !(maxfrag) integer,dimension(:,:),allocatable :: iclass !(maxlevel*maxfrag,maxlevel) integer :: iscore,nlevel,ibase logical :: lgrp,lgrp_out,binary integer,dimension(:,:),allocatable :: list_frag !(maxres,maxfrag) ! common /compar1/ real(kind=8) :: angcut_hel,angcut1_hel,angcut_bet,angcut1_bet,& angcut_strand,angcut1_strand,frac_min_set,ncfrac_hel,& ncfrac_bet,ncfrac_pair,frac_sec integer :: ncreq_hel,ncreq_bet,ncreq_pair,irms_pair,& icont_pair,isplit_bet,nshift_hel,nshift_bet,nshift_strand,& nshift_pair,irms_single,icont_single,iloc_single !--------------------------------------------------------------------------- ! COMMON.VAR ! Angles from experimental structure ! common /varref/ real(kind=8),dimension(:),allocatable :: vbld_ref,theta_ref,& phi_ref,alph_ref,omeg_ref !(maxres) !--------------------------------------------------------------------------- ! COMMON.CONTPAR ! common /contpar/ real(kind=8),dimension(:,:),allocatable :: sig_comp,chi_comp,& chip_comp,sc_cutoff !(ntyp,ntyp) ! real(kind=8),dimension(ntyp,ntyp) :: sig_comp,chi_comp,& ! chip_comp,sc_cutoff !(ntyp,ntyp) !--------------------------------------------------------------------------- !--------------------------------------------------------------------------- end module w_compar_data