2 !-----------------------------------------------------------------------------
5 real(kind=8),dimension(:,:),allocatable :: phibound !(2,maxres)
6 !-----------------------------------------------------------------------------
9 real(kind=8),dimension(:,:),allocatable :: c !(3,maxres2+2)
10 real(kind=8),dimension(:,:),allocatable :: dc,dc_old,&
11 dc_norm,dc_norm2 !(3,0:maxres2)
12 real(kind=8),dimension(:,:),allocatable :: xloc,xrot !(3,maxres)
13 real(kind=8),dimension(:),allocatable :: dc_work !(MAXRES6)
15 integer, dimension(5) :: nres_molec
17 real(kind=8),dimension(:,:,:),allocatable :: prod,rt !(3,3,maxres)
19 real(kind=8),dimension(:,:,:),allocatable :: cref !(3,maxres2+2,maxperm),
20 real(kind=8),dimension(:,:),allocatable :: crefjlee !(3,maxres2+2),
21 real(kind=8),dimension(:,:,:),allocatable :: chain_rep !(3,maxres2+2,maxsym)
22 integer :: nsup,nstart_sup,nstart_seq,chain_length,iprzes,nperm
23 integer :: nend_sup,ishift_pdb !wham
24 real(kind=8) :: rmssing,anatemp !wham
25 real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop, &
27 real(kind=8) :: buflipbot, bufliptop,bordlipbot,bordliptop, &
29 integer,dimension(:,:),allocatable :: tabperm !(maxperm,maxsym)
31 ! common /from_zscore/ in module.compare
32 !-----------------------------------------------------------------------------
35 real(kind=8) :: pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
36 !-----------------------------------------------------------------------------
38 ! Inverses of the actual virtual bond lengths
40 real(kind=8),dimension(:),allocatable :: vbld_inv !(maxres2)
41 !-----------------------------------------------------------------------------
42 ! Max. number of lobes in SC distribution
43 integer,parameter :: maxlob=5
44 !-----------------------------------------------------------------------------
45 ! Max number of symetric chains
46 integer,parameter :: maxsym=80!50
47 integer,parameter :: maxperm=120
48 !-----------------------------------------------------------------------------
50 ! Store the geometric variables in the following COMMON block.
52 real(kind=8),dimension(:),allocatable :: theta,phi,alph,omeg,&
53 thetaref,phiref,costtab,sinttab,cost2tab,sint2tab !(maxres)
54 real(kind=8),dimension(:),allocatable :: vbld !(2*maxres)
55 real(kind=8),dimension(:,:),allocatable :: omicron !(2,maxres)
56 real(kind=8),dimension(:,:),allocatable :: tauangle !(3,maxres)
57 real(kind=8),dimension(:),allocatable :: xxtab,yytab,zztab,&
58 xxref,yyref,zzref !(maxres)
59 integer,dimension(:,:),allocatable :: ialph !(maxres,2)
60 integer,dimension(:),allocatable :: ivar !(4*maxres2)
61 integer :: ntheta,nphi,nside,nvar
62 ! Store the angles and variables corresponding to old conformations (for use
65 !el real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)
66 ! real(kind=8),dimension(:),allocatable :: esave !(maxsave)
67 ! integer,dimension(:),allocatable :: Origin !(maxsave)
69 ! freeze some variables
71 real(kind=8),dimension(:),allocatable :: varall !(maxvar)
72 integer,dimension(:),allocatable :: mask_theta,&
73 mask_phi,mask_side !(maxres)
75 !-----------------------------------------------------------------------------
78 real(kind=8),dimension(50) :: qfrag
79 real(kind=8),dimension(100) :: qpair
80 real(kind=8),dimension(:,:),allocatable :: qinfrag,wfrag !(50,maxprocs/20)
81 real(kind=8),dimension(:,:),allocatable :: qinpair,wpair !(100,maxprocs/20)
82 real(kind=8) :: Uconst
83 integer,dimension(:,:,:),allocatable :: ifrag !(2,50,maxprocs/20)
84 integer,dimension(:,:,:),allocatable :: ipair !(2,100,maxprocs/20)
85 integer :: nfrag,npair
86 !-----------------------------------------------------------------------------
87 integer,dimension(:),allocatable :: itype_pdb !(maxres) initialize in molread
88 !-----------------------------------------------------------------------------
89 !-----------------------------------------------------------------------------
91 real(kind=8) :: boxxsize,boxysize,boxzsize
93 end module geometry_data