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,tor_mode,oldion,DRY_MARTINI
  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        raw_psipred
  39 #ifdef CLUSTER
  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
  43 #else
  44       logical :: outpdb,outmol2
  45 #endif
  46 !... minim = .true. means DO minimization.
  47 !... energy_dec = .true. means print energy decomposition matrix
  48 !-----------------------------------------------------------------------------
  49 ! common.header
  50 !      common /header/
  51       character(len=80) :: titel
  52 !-----------------------------------------------------------------------------
  53 ! common.spitele
  54 !      common /splitele/
  55       real(kind=8) :: r_cut,rlamb,r_cut_ele,rlamb_ele,r_cut_mart,rlamb_mart,&
  56                       r_cut_ang,graddelta
  57 !-----------------------------------------------------------------------------
  58 ! common.time1
  59 !     FOUND_NAN - set by calcf to stop sumsl via stopx
  60 !      COMMON/TIME1/
  61       real(kind=8) :: TIMLIM,SAFETY,WALLTIME
  62 !      common /timing/
  63       real(kind=8) :: t_eelecij,t_enegrad,t_MDsetup,t_langsetup,t_MD,&
  64              t_sdsetup,time_stoch,time_fric,time_fsample,time_sumene,&
  65              time_enecalc,time_vec,time_bcast,time_reduce,time_gather,&
  66              time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
  67              time_ginvmult,time_bcast7,time_bcastc,time_bcastw,&
  68        time_allreduce,&
  69        time_lagrangian,time_cartgrad,&
  70        time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
  71        time_mat,time_fricmatmult,&
  72        time_scatter_fmat,time_scatter_ginv,&
  73        time_scatter_fmatmult,time_scatter_ginvmult,&
  74        t_eshort,t_elong,t_etotal
  75 #if defined(WHAM_RUN) || defined(CLUSTER)
  76 !       common /stoptim/
  77 !el       integer :: WhatsUp,ndelta
  78        integer :: ndelta
  79        logical :: cutoffviol,cutoffeval,llocal
  80 !       common /timing/ wham
  81 ! Timers and counters for the respective routines
  82        real(kind=8) :: t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,&
  83                   t_viol,t_gviol,t_map,t_alamap,t_betamap
  84        integer :: n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,&
  85                   n_gviol,n_map,n_alamap,n_betamap
  86 #endif
  87 !-----------------------------------------------------------------------------
  88       integer,parameter :: MaxMoveType = 4
  89 !-----------------------------------------------------------------------------
  90 ! Max. number of processors.
  91 !      integer,parameter :: maxprocs=2048
  92 !el      integer,parameter :: maxprocs=4200
  93 !-----------------------------------------------------------------------------
  94 !-----------------------------------------------------------------------------
  95       end module control_data