2 !-----------------------------------------------------------------------------
3 ! Max. number of types of dihedral angles & multiplicity of torsional barriers
4 ! and the number of terms in double torsionals
5 integer,parameter :: maxlor=3,maxterm=10 !maxtor=4
6 integer,parameter :: maxtermd_1=8,maxtermd_2=8
7 !-----------------------------------------------------------------------------
8 ! Max. number of groups of interactions that a given SC is involved in
9 integer,parameter :: maxint_gr=2
10 !-----------------------------------------------------------------------------
11 ! Max. number of residue types and parameters in expressions for
12 ! virtual-bond angle bending potentials
13 ! integer,parameter :: maxthetyp=3,maxthetyp1=maxthetyp+1
14 ! integer,parameter :: maxtheterm=20
15 ! integer,parameter :: maxtheterm2=6,maxtheterm3=4
16 ! integer,parameter :: maxsingle=6,maxdouble=4
17 ! integer,parameter :: mmaxtheterm=maxtheterm
18 !-----------------------------------------------------------------------------
19 ! Max number of torsional terms in SCCOR
20 integer,parameter :: maxterm_sccor=7000
21 !-----------------------------------------------------------------------------
22 ! Max. number of lobes in SC distribution
23 ! integer,parameter :: maxlob=4 in geometry
24 !-----------------------------------------------------------------------------
25 ! Max. number of S-S bridges
26 ! integer,parameter :: maxss=20
27 !-----------------------------------------------------------------------------
28 !-----------------------------------------------------------------------------
31 integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
32 icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr,shield_mode,&
33 tubemode,genconstr,afmlog,selfguide,scelemode,tor_mode
34 logical :: minim,refstr,pdbref,overlapsc,&
35 energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
36 vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
37 gnorm_check,gradout,split_ene,with_theta_constr,protein,ions,nucleic,&
40 integer :: iopt,nend,nstart,outpdb,outmol2,nclust !cluster
41 logical :: punch_dist,print_dist,lside,lprint_cart,lprint_int,&
42 caonly,efree,from_bx,from_cx,from_cart ! cluster
44 logical :: outpdb,outmol2
46 !... minim = .true. means DO minimization.
47 !... energy_dec = .true. means print energy decomposition matrix
48 !-----------------------------------------------------------------------------
51 character(len=80) :: titel
52 !-----------------------------------------------------------------------------
55 real(kind=8) :: r_cut,rlamb,r_cut_ele,rlamb_ele
56 !-----------------------------------------------------------------------------
58 ! FOUND_NAN - set by calcf to stop sumsl via stopx
60 real(kind=8) :: TIMLIM,SAFETY,WALLTIME
62 real(kind=8) :: t_eelecij,t_enegrad,t_MDsetup,t_langsetup,t_MD,&
63 t_sdsetup,time_stoch,time_fric,time_fsample,time_sumene,&
64 time_enecalc,time_vec,time_bcast,time_reduce,time_gather,&
65 time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
66 time_ginvmult,time_bcast7,time_bcastc,time_bcastw,&
68 time_lagrangian,time_cartgrad,&
69 time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
70 time_mat,time_fricmatmult,&
71 time_scatter_fmat,time_scatter_ginv,&
72 time_scatter_fmatmult,time_scatter_ginvmult,&
73 t_eshort,t_elong,t_etotal
74 #if defined(WHAM_RUN) || defined(CLUSTER)
76 !el integer :: WhatsUp,ndelta
78 logical :: cutoffviol,cutoffeval,llocal
79 ! common /timing/ wham
80 ! Timers and counters for the respective routines
81 real(kind=8) :: t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,&
82 t_viol,t_gviol,t_map,t_alamap,t_betamap
83 integer :: n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,&
84 n_gviol,n_map,n_alamap,n_betamap
86 !-----------------------------------------------------------------------------
87 integer,parameter :: MaxMoveType = 4
88 !-----------------------------------------------------------------------------
89 ! Max. number of processors.
90 ! integer,parameter :: maxprocs=2048
91 !el integer,parameter :: maxprocs=4200
92 !-----------------------------------------------------------------------------
93 !-----------------------------------------------------------------------------
94 end module control_data