workink EVDW i EES for PP,SB,PSB- warning energies differ as corrections made for...

[unres4.git] / source / unres / data / geometry_data.f90

diff --git a/source/unres/data/geometry_data.f90 b/source/unres/data/geometry_data.f90
index 5efd1be..49357af 100644 (file)
--- a/source/unres/data/geometry_data.f90
+++ b/source/unres/data/geometry_data.f90
@@ -12,6 +12,7 @@
       real(kind=8),dimension(:,:),allocatable :: xloc,xrot !(3,maxres)
       real(kind=8),dimension(:),allocatable :: dc_work !(MAXRES6)
       integer :: nres,nres0
+      integer, dimension(5) :: nres_molec
 !      common /rotmat/
       real(kind=8),dimension(:,:,:),allocatable :: prod,rt !(3,3,maxres)
 !      common /refstruct/
@@ -21,7 +22,12 @@
       integer :: nsup,nstart_sup,nstart_seq,chain_length,iprzes,nperm
       integer :: nend_sup,ishift_pdb  !wham
       real(kind=8) :: rmssing,anatemp !wham
+      real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop, &
+        tubebufthick
+      real(kind=8) :: buflipbot, bufliptop,bordlipbot,bordliptop,     &
+        lipbufthick,lipthick
       integer,dimension(:,:),allocatable :: tabperm !(maxperm,maxsym)
+      integer molec
 !      common /from_zscore/ in module.compare
 !-----------------------------------------------------------------------------
 ! common.geo
@@ -81,4 +87,7 @@
       integer,dimension(:),allocatable :: itype_pdb !(maxres) initialize in molread
 !-----------------------------------------------------------------------------
 !-----------------------------------------------------------------------------
+!  common.box
+      real(kind=8) :: boxxsize,boxysize,boxzsize
+
       end module geometry_data