X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2Fgeometry_data.f90;h=f5b843bb66dd626e1bcc18895a4f4a6f0d06f78c;hb=5d299c1a16ab51f8206b8ee3b17c7bcabe9321b7;hp=e6e73d20eb6535ad07827f0227c2ebba93e8c96e;hpb=299e2c41124d3fa8adba7244716515a2cc160ed1;p=unres4.git

diff --git a/source/unres/data/geometry_data.f90 b/source/unres/data/geometry_data.f90
index e6e73d2..f5b843b 100644
--- a/source/unres/data/geometry_data.f90
+++ b/source/unres/data/geometry_data.f90
@@ -21,6 +21,10 @@
       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)
 !      common /from_zscore/ in module.compare
 !-----------------------------------------------------------------------------
@@ -53,8 +57,35 @@
       integer,dimension(:,:),allocatable :: ialph !(maxres,2)
       integer,dimension(:),allocatable :: ivar !(4*maxres2)
       integer :: ntheta,nphi,nside,nvar
+! Store the angles and variables corresponding to old conformations (for use
+! in MCM).
+!      common /oldgeo/
+!el      real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)
+!      real(kind=8),dimension(:),allocatable :: esave !(maxsave)
+!      integer,dimension(:),allocatable :: Origin !(maxsave)
+!      integer :: nstore
+! freeze some variables
+!      common /restr/
+      real(kind=8),dimension(:),allocatable :: varall !(maxvar)
+      integer,dimension(:),allocatable :: mask_theta,&
+       mask_phi,mask_side !(maxres)
+      logical :: mask_r
+!-----------------------------------------------------------------------------
+! common.MD
+!      common /qmeas/
+      real(kind=8),dimension(50) :: qfrag
+      real(kind=8),dimension(100) :: qpair
+      real(kind=8),dimension(:,:),allocatable :: qinfrag,wfrag !(50,maxprocs/20)
+      real(kind=8),dimension(:,:),allocatable :: qinpair,wpair !(100,maxprocs/20)
+      real(kind=8) :: Uconst
+      integer,dimension(:,:,:),allocatable :: ifrag !(2,50,maxprocs/20)
+      integer,dimension(:,:,:),allocatable :: ipair !(2,100,maxprocs/20)
+      integer :: nfrag,npair
 !-----------------------------------------------------------------------------
       integer,dimension(:),allocatable :: itype_pdb !(maxres) initialize in molread
 !-----------------------------------------------------------------------------
 !-----------------------------------------------------------------------------
+!  common.box
+      real(kind=8) :: boxxsize,boxysize,boxzsize
+
       end module geometry_data