Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[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 b0bfc71..fb1856c 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -361,8 +361,11 @@
         short_r_sidechain
       real(kind=8) :: VSolvSphere,VSolvSphere_div,buff_shield
 ! AFM
-       real(kind=8) :: distafminit,forceAFMconst,velAFMconst
-      integer :: afmend,afmbeg
+       real(kind=8) :: distafminit,forceAFMconst,velAFMconst,&
+       velnanoconst,distnanoinit,forcenanoconst,inanomove,vecsim,vectrue
+      real(kind=8),dimension(1000) :: inanotab
+      integer :: afmend,afmbeg,nbegafmmat,nendafmmat
+      integer, dimension(1000) :: afmendcentr,afmbegcentr
       real(kind=8),dimension(:,:), allocatable :: catprm
       real(kind=8),dimension(:,:,:), allocatable :: catnuclprm
 
@@ -466,11 +469,52 @@
 
 ! MARTINI FORCE FIELD
         integer :: ilipbond_start,ilipbond_end,ilipang_start,ilipang_end, &
-        maxelecliplist,ilip_elec_start,ilipelec_end,maxljliplist,iliplj_start,iliplj_end
+        maxelecliplist,ilip_elec_start,ilipelec_end,maxljliplist,iliplj_start,iliplj_end,&
+        ilipbond_start_tub,ilipbond_end_tub
         integer,dimension(:),allocatable :: mlipljlisti,mlipljlistj,&
         mlipeleclisti,mlipeleclistj
         real(kind=8),dimension(:,:,:),allocatable :: lip_angle_force,lip_angle_angle
         real(kind=8),dimension(:,:),allocatable :: lip_bond,lip_eps,lip_sig
         integer,dimension(:),allocatable :: ichargelipid     
         real(kind=8) :: kjtokcal,krad,k_coulomb_lip,kbondlip 
+!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
+! waterwater
+       real(kind=8),dimension(:),allocatable :: awaterenta,bwaterenta,&
+           cwaterenta,dwaterenta,awaterentro,bwaterentro,cwaterentro,&
+           dwaterentro
+!       buflipbot, bufliptop,bordlipbot,bordliptop,lipbufthick,lipthick
+!-------------------------------------------------------------------------
+        real(kind=8),dimension(3,70000) :: ea
+!      real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop,tubebufthick
       end module energy_data