source/unres/data/control_data.f90

   1       module control_data
   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 :: maxtor=4,maxterm=10,maxlor=3
   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 !-----------------------------------------------------------------------------
  29 ! commom.control
  30 !      common /cntrl/
  31       integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
  32        icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
  33       logical :: minim,refstr,pdbref,overlapsc,&
  34        energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
  35        vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
  36        gnorm_check,gradout,split_ene
  37 #ifdef CLUSTER
  38       integer :: iopt,nend,nstart,outpdb,outmol2 !cluster
  39       logical :: punch_dist,print_dist,lside,lprint_cart,lprint_int,&
  40                  caonly,efree,from_bx,from_cx,from_cart  ! cluster
  41 #else
  42       logical :: outpdb,outmol2
  43 #endif
  44 !... minim = .true. means DO minimization.
  45 !... energy_dec = .true. means print energy decomposition matrix
  46 !-----------------------------------------------------------------------------
  47 ! common.header
  48 !      common /header/
  49       character(len=80) :: titel
  50 !-----------------------------------------------------------------------------
  51 ! common.spitele
  52 !      common /splitele/
  53       real(kind=8) :: r_cut,rlamb
  54 !-----------------------------------------------------------------------------
  55 ! common.time1
  56 !     FOUND_NAN - set by calcf to stop sumsl via stopx
  57 !      COMMON/TIME1/
  58       real(kind=8) :: TIMLIM,SAFETY,WALLTIME
  59 !      common /timing/
  60       real(kind=8) :: t_eelecij,t_enegrad,t_MDsetup,t_langsetup,t_MD,&
  61              t_sdsetup,time_stoch,time_fric,time_fsample,time_sumene,&
  62              time_enecalc,time_vec,time_bcast,time_reduce,time_gather,&
  63              time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
  64              time_ginvmult,time_bcast7,time_bcastc,time_bcastw,&
  65        time_allreduce,&
  66        time_lagrangian,time_cartgrad,&
  67        time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
  68        time_mat,time_fricmatmult,&
  69        time_scatter_fmat,time_scatter_ginv,&
  70        time_scatter_fmatmult,time_scatter_ginvmult,&
  71        t_eshort,t_elong,t_etotal
  72 #if defined(WHAM_RUN) || defined(CLUSTER)
  73 !       common /stoptim/
  74 !el       integer :: WhatsUp,ndelta
  75        integer :: ndelta
  76        logical :: cutoffviol,cutoffeval,llocal
  77 !       common /timing/ wham
  78 ! Timers and counters for the respective routines
  79        real(kind=8) :: t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,&
  80                   t_viol,t_gviol,t_map,t_alamap,t_betamap
  81        integer :: n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,&
  82                   n_gviol,n_map,n_alamap,n_betamap
  83 #endif
  84 !-----------------------------------------------------------------------------
  85       integer,parameter :: MaxMoveType = 4
  86 !-----------------------------------------------------------------------------
  87 ! Max. number of processors.
  88       integer,parameter :: maxprocs=2048
  89 !el      integer,parameter :: maxprocs=4200
  90 !-----------------------------------------------------------------------------
  91 !-----------------------------------------------------------------------------
  92       end module control_data