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