unres_package_Oct_2016 from emilial

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

diff --git a/source/unres/data/geometry_data.f90 b/source/unres/data/geometry_data.f90
new file mode 100644 (file)
index 0000000..e6e73d2
--- /dev/null
+++ b/source/unres/data/geometry_data.f90
@@ -0,0 +1,60 @@
+      module geometry_data
+!-----------------------------------------------------------------------------
+! commom.bounds
+!      common /bounds/
+      real(kind=8),dimension(:,:),allocatable :: phibound !(2,maxres)
+!-----------------------------------------------------------------------------
+! commom.chain
+!      common /chain/
+      real(kind=8),dimension(:,:),allocatable :: c !(3,maxres2+2)
+      real(kind=8),dimension(:,:),allocatable :: dc,dc_old,&
+       dc_norm,dc_norm2 !(3,0:maxres2)
+      real(kind=8),dimension(:,:),allocatable :: xloc,xrot !(3,maxres)
+      real(kind=8),dimension(:),allocatable :: dc_work !(MAXRES6)
+      integer :: nres,nres0
+!      common /rotmat/
+      real(kind=8),dimension(:,:,:),allocatable :: prod,rt !(3,3,maxres)
+!      common /refstruct/
+      real(kind=8),dimension(:,:,:),allocatable :: cref !(3,maxres2+2,maxperm),
+      real(kind=8),dimension(:,:),allocatable :: crefjlee !(3,maxres2+2),
+      real(kind=8),dimension(:,:,:),allocatable :: chain_rep !(3,maxres2+2,maxsym)
+      integer :: nsup,nstart_sup,nstart_seq,chain_length,iprzes,nperm
+      integer :: nend_sup,ishift_pdb  !wham
+      real(kind=8) :: rmssing,anatemp !wham
+      integer,dimension(:,:),allocatable :: tabperm !(maxperm,maxsym)
+!      common /from_zscore/ in module.compare
+!-----------------------------------------------------------------------------
+! common.geo
+!      common /geo/
+      real(kind=8) :: pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
+!-----------------------------------------------------------------------------
+! common.local
+! Inverses of the actual virtual bond lengths
+!      common /invlen/
+      real(kind=8),dimension(:),allocatable :: vbld_inv !(maxres2)
+!-----------------------------------------------------------------------------
+! Max. number of lobes in SC distribution
+      integer,parameter :: maxlob=5
+!-----------------------------------------------------------------------------
+! Max number of symetric chains
+      integer,parameter :: maxsym=50
+      integer,parameter :: maxperm=120
+!-----------------------------------------------------------------------------
+! common.var
+! Store the geometric variables in the following COMMON block.
+!      common /var/
+      real(kind=8),dimension(:),allocatable :: theta,phi,alph,omeg,&
+       thetaref,phiref,costtab,sinttab,cost2tab,sint2tab !(maxres)
+      real(kind=8),dimension(:),allocatable :: vbld !(2*maxres)
+      real(kind=8),dimension(:,:),allocatable :: omicron !(2,maxres)
+      real(kind=8),dimension(:,:),allocatable :: tauangle !(3,maxres)
+      real(kind=8),dimension(:),allocatable :: xxtab,yytab,zztab,&
+       xxref,yyref,zzref !(maxres)
+      integer,dimension(:,:),allocatable :: ialph !(maxres,2)
+      integer,dimension(:),allocatable :: ivar !(4*maxres2)
+      integer :: ntheta,nphi,nside,nvar
+!-----------------------------------------------------------------------------
+      integer,dimension(:),allocatable :: itype_pdb !(maxres) initialize in molread
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+      end module geometry_data