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 real(kind=8) :: buftubebot, buftubetop,bordtubebot,bordtubetop, &
26 real(kind=8) :: buflipbot, bufliptop,bordlipbot,bordliptop, &
28 integer,dimension(:,:),allocatable :: tabperm !(maxperm,maxsym)
29 ! common /from_zscore/ in module.compare
30 !-----------------------------------------------------------------------------
33 real(kind=8) :: pi,dwapi,pipol,pi3,dwapi3,deg2rad,rad2deg,angmin
34 !-----------------------------------------------------------------------------
36 ! Inverses of the actual virtual bond lengths
38 real(kind=8),dimension(:),allocatable :: vbld_inv !(maxres2)
39 !-----------------------------------------------------------------------------
40 ! Max. number of lobes in SC distribution
41 integer,parameter :: maxlob=5
42 !-----------------------------------------------------------------------------
43 ! Max number of symetric chains
44 integer,parameter :: maxsym=50
45 integer,parameter :: maxperm=120
46 !-----------------------------------------------------------------------------
48 ! Store the geometric variables in the following COMMON block.
50 real(kind=8),dimension(:),allocatable :: theta,phi,alph,omeg,&
51 thetaref,phiref,costtab,sinttab,cost2tab,sint2tab !(maxres)
52 real(kind=8),dimension(:),allocatable :: vbld !(2*maxres)
53 real(kind=8),dimension(:,:),allocatable :: omicron !(2,maxres)
54 real(kind=8),dimension(:,:),allocatable :: tauangle !(3,maxres)
55 real(kind=8),dimension(:),allocatable :: xxtab,yytab,zztab,&
56 xxref,yyref,zzref !(maxres)
57 integer,dimension(:,:),allocatable :: ialph !(maxres,2)
58 integer,dimension(:),allocatable :: ivar !(4*maxres2)
59 integer :: ntheta,nphi,nside,nvar
60 ! Store the angles and variables corresponding to old conformations (for use
63 !el real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)
64 ! real(kind=8),dimension(:),allocatable :: esave !(maxsave)
65 ! integer,dimension(:),allocatable :: Origin !(maxsave)
67 ! freeze some variables
69 real(kind=8),dimension(:),allocatable :: varall !(maxvar)
70 integer,dimension(:),allocatable :: mask_theta,&
71 mask_phi,mask_side !(maxres)
73 !-----------------------------------------------------------------------------
76 real(kind=8),dimension(50) :: qfrag
77 real(kind=8),dimension(100) :: qpair
78 real(kind=8),dimension(:,:),allocatable :: qinfrag,wfrag !(50,maxprocs/20)
79 real(kind=8),dimension(:,:),allocatable :: qinpair,wpair !(100,maxprocs/20)
80 real(kind=8) :: Uconst
81 integer,dimension(:,:,:),allocatable :: ifrag !(2,50,maxprocs/20)
82 integer,dimension(:,:,:),allocatable :: ipair !(2,100,maxprocs/20)
83 integer :: nfrag,npair
84 !-----------------------------------------------------------------------------
85 integer,dimension(:),allocatable :: itype_pdb !(maxres) initialize in molread
86 !-----------------------------------------------------------------------------
87 !-----------------------------------------------------------------------------
89 real(kind=8) :: boxxsize,boxysize,boxzsize
91 end module geometry_data