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 f3ff32c..07e7d73 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -73,7 +73,7 @@
        wturn6,wvdwpp,wliptran,wshield,lipscale,wtube, &
        wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
        wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpp_nucl,wvdwpsb,wcatprot,&
-       wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc
+       wcatcat,wscbase,wpepbase,wscpho,wpeppho,wdihc,wcatnucl
 #ifdef CLUSTER
       real(kind=8) :: scalscp
 #endif
@@ -364,6 +364,8 @@
        real(kind=8) :: distafminit,forceAFMconst,velAFMconst
       integer :: afmend,afmbeg
       real(kind=8),dimension(:,:), allocatable :: catprm
+      real(kind=8),dimension(:,:,:), allocatable :: catnuclprm
+
 
          real(kind=8),dimension(:,:), allocatable ::  eps_scbase, &
         sigma_scbase,                         &
@@ -398,6 +400,69 @@
 !------------- for psi prec constraints
          real(kind=8),dimension(:,:), allocatable :: vpsipred,sdihed
 
+!23 Jul 2019 ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)--------------------
+!        real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
+!           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,sigmap1cat,&
+!           sigmap2cat,wquadcat,chicat,chiscat,chippcat,&
+!           epsintabcat,debaykapcat
+        integer,dimension(:),allocatable :: ichargecat
+!        integer oldion
+
+        real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
+           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborn1cat,rborn2cat,&
+           sigmap1cat,sigmap2cat,chis1cat,chis2cat,wquadcat,chipp1cat,chipp2cat,&
+           epsintabcat,debaykapcat,chi1cat,chi2cat,sigmacat, nstatecat, epscat,&
+           aa_aq_cat,bb_aq_cat
 
+        real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
+           alphisocat,wqdipcat,dtailcat,wstatecat
+         real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat
+          integer,dimension(60000) :: contlistscpi_f,contlistscpj_f
+!         integer :: ifirstrun,ilist_scp_first
+!        real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
+!           sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
+!           epsintab,debaykap
 
+
+!end of ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)-----------------------
+!
+! FRAGMENT FOR INTERACTION LIST
+        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  
+!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