introdaction of homology into UNICORN

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

diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90
index fc3ba37..07e7d73 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -430,5 +430,39 @@
         integer,dimension(:),allocatable :: newcontlistppi,newcontlistppj,&
         newcontlisti,newcontlistj,  newcontlistscpi,newcontlistscpj
         integer :: g_listpp_start,g_listpp_end,g_listscp_start,g_listscp_end,&
-        g_listscsc_start,g_listscsc_end   
+        g_listscsc_start,g_listscsc_end  
+!homology
+      integer ::  inprint,npermut,&
+       tubelog,constr_homology,homol_nset
+      logical :: mremd_dec,out_cart,&
+       out_int,gmatout,&
+       with_dihed_constr,read2sigma,start_from_model,read_homol_frag,&
+       out_template_coord,out_template_restr,loc_qlike,adaptive
+      real(kind=8) :: aincr,waga_dist,waga_angle,waga_theta,&
+       waga_d,dist2_cut
+      real(kind=8),dimension(:),allocatable :: waga_homology
+      real(kind=8),dimension(:,:),allocatable :: odl,&
+       sigma_odl,dih,sigma_dih, sigma_odlir, xxtpl,&
+       yytpl,zztpl,thetatpl,sigma_theta,sigma_d
+      integer,dimension(:),allocatable :: ires_homo,jres_homo
+      integer,dimension(:,:),allocatable :: idomain,tabpermchain,iequiv,&
+                  chain_border,chain_border1
+      integer :: lim_odl,lim_dih,link_start_homo,&
+       link_end_homo,idihconstr_start_homo,idihconstr_end_homo
+      logical,dimension(:,:),allocatable :: l_homo
+      integer ::nchain,iprzes,&
+        npermchain,&
+        nchain_group,&
+        nmodel_start,nran_start
+!      real(kind=8),dimension(:,:),allocatable :: c,dc,dc_old,xloc,xrot,&
+!                 dc_norm,dc_norm2,cref,crefjlee
+!      real(kind=8),dimension(:),allocatable :: d_c_work
+      real(kind=8),dimension(:,:,:),allocatable :: chomo
+!      real(kind=8) :: totTafm
+      character(len=256),dimension(:),allocatable:: pdbfiles_chomo
+      integer,dimension(:),allocatable :: chain_length,ireschain,&
+       nequiv,mapchain, nres_chomo
+      real(kind=8) :: enecut,sscut,sss,sssgrad
+!       buflipbot, bufliptop,bordlipbot,bordliptop,lipbufthick,lipthick
+!      real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop,tubebufthick
       end module energy_data