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)
16 real(kind=8),dimension(:,:,:),allocatable :: prod,rt !(3,3,maxres)
18 real(kind=8),dimension(:,:,:),allocatable :: cref !(3,maxres2+2,maxperm),
19 real(kind=8),dimension(:,:),allocatable :: crefjlee !(3,maxres2+2),
20 real(kind=8),dimension(:,:,:),allocatable :: chain_rep !(3,maxres2+2,maxsym)
21 integer :: nsup,nstart_sup,nstart_seq,chain_length,iprzes,nperm
22 integer :: nend_sup,ishift_pdb !wham
23 real(kind=8) :: rmssing,anatemp !wham
24 integer,dimension(:,:),allocatable :: tabperm !(maxperm,maxsym)
25 ! common /from_zscore/ in module.compare
26 !-----------------------------------------------------------------------------
29 real(kind=8) :: pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
30 !-----------------------------------------------------------------------------
32 ! Inverses of the actual virtual bond lengths
34 real(kind=8),dimension(:),allocatable :: vbld_inv !(maxres2)
35 !-----------------------------------------------------------------------------
36 ! Max. number of lobes in SC distribution
37 integer,parameter :: maxlob=5
38 !-----------------------------------------------------------------------------
39 ! Max number of symetric chains
40 integer,parameter :: maxsym=50
41 integer,parameter :: maxperm=120
42 !-----------------------------------------------------------------------------
44 ! Store the geometric variables in the following COMMON block.
46 real(kind=8),dimension(:),allocatable :: theta,phi,alph,omeg,&
47 thetaref,phiref,costtab,sinttab,cost2tab,sint2tab !(maxres)
48 real(kind=8),dimension(:),allocatable :: vbld !(2*maxres)
49 real(kind=8),dimension(:,:),allocatable :: omicron !(2,maxres)
50 real(kind=8),dimension(:,:),allocatable :: tauangle !(3,maxres)
51 real(kind=8),dimension(:),allocatable :: xxtab,yytab,zztab,&
52 xxref,yyref,zzref !(maxres)
53 integer,dimension(:,:),allocatable :: ialph !(maxres,2)
54 integer,dimension(:),allocatable :: ivar !(4*maxres2)
55 integer :: ntheta,nphi,nside,nvar
56 ! Store the angles and variables corresponding to old conformations (for use
59 !el real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)
60 ! real(kind=8),dimension(:),allocatable :: esave !(maxsave)
61 ! integer,dimension(:),allocatable :: Origin !(maxsave)
63 ! freeze some variables
65 real(kind=8),dimension(:),allocatable :: varall !(maxvar)
66 integer,dimension(:),allocatable :: mask_theta,&
67 mask_phi,mask_side !(maxres)
69 !-----------------------------------------------------------------------------
72 real(kind=8),dimension(50) :: qfrag
73 real(kind=8),dimension(100) :: qpair
74 real(kind=8),dimension(:,:),allocatable :: qinfrag,wfrag !(50,maxprocs/20)
75 real(kind=8),dimension(:,:),allocatable :: qinpair,wpair !(100,maxprocs/20)
76 real(kind=8) :: Uconst
77 integer,dimension(:,:,:),allocatable :: ifrag !(2,50,maxprocs/20)
78 integer,dimension(:,:,:),allocatable :: ipair !(2,100,maxprocs/20)
79 integer :: nfrag,npair
80 !-----------------------------------------------------------------------------
81 integer,dimension(:),allocatable :: itype_pdb !(maxres) initialize in molread
82 !-----------------------------------------------------------------------------
83 !-----------------------------------------------------------------------------
85 real(kind=8) :: boxxsize,boxysize,boxzsize
87 end module geometry_data