unres_package_Oct_2016 from emilial

[unres4.git] / source / unres / data / control_data.f90

diff --git a/source/unres/data/control_data.f90 b/source/unres/data/control_data.f90
new file mode 100644 (file)
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+++ b/source/unres/data/control_data.f90
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+      module control_data
+!-----------------------------------------------------------------------------
+! Max. number of types of dihedral angles & multiplicity of torsional barriers
+! and the number of terms in double torsionals
+      integer,parameter :: maxtor=4,maxterm=10,maxlor=3
+      integer,parameter :: maxtermd_1=8,maxtermd_2=8
+!-----------------------------------------------------------------------------
+! Max. number of groups of interactions that a given SC is involved in
+      integer,parameter :: maxint_gr=2
+!-----------------------------------------------------------------------------
+! Max. number of residue types and parameters in expressions for 
+! virtual-bond angle bending potentials
+      integer,parameter :: maxthetyp=3,maxthetyp1=maxthetyp+1
+      integer,parameter :: maxtheterm=20
+      integer,parameter :: maxtheterm2=6,maxtheterm3=4
+      integer,parameter :: maxsingle=6,maxdouble=4
+      integer,parameter :: mmaxtheterm=maxtheterm
+!-----------------------------------------------------------------------------
+! Max number of torsional terms in SCCOR
+      integer,parameter :: maxterm_sccor=7000
+!-----------------------------------------------------------------------------
+! Max. number of lobes in SC distribution
+!      integer,parameter :: maxlob=4 in geometry
+!-----------------------------------------------------------------------------
+! Max. number of S-S bridges
+      integer,parameter :: maxss=20
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+! commom.control
+!      common /cntrl/
+      integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
+       icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
+      logical :: minim,refstr,pdbref,overlapsc,&
+       energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
+       vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
+       gnorm_check,gradout,split_ene
+#ifdef CLUSTER
+      integer :: iopt,nend,nstart,outpdb,outmol2 !cluster
+      logical :: punch_dist,print_dist,lside,lprint_cart,lprint_int,&
+                 caonly,efree,from_bx,from_cx,from_cart  ! cluster
+#else
+      logical :: outpdb,outmol2
+#endif
+!... minim = .true. means DO minimization.
+!... energy_dec = .true. means print energy decomposition matrix
+!-----------------------------------------------------------------------------
+! common.header
+!      common /header/
+      character(len=80) :: titel
+!-----------------------------------------------------------------------------
+! common.spitele
+!      common /splitele/
+      real(kind=8) :: r_cut,rlamb
+!-----------------------------------------------------------------------------
+! common.time1
+!     FOUND_NAN - set by calcf to stop sumsl via stopx
+!      COMMON/TIME1/
+      real(kind=8) :: TIMLIM,SAFETY,WALLTIME
+!      common /timing/
+      real(kind=8) :: t_eelecij,t_enegrad,t_MDsetup,t_langsetup,t_MD,&
+             t_sdsetup,time_stoch,time_fric,time_fsample,time_sumene,&
+             time_enecalc,time_vec,time_bcast,time_reduce,time_gather,&
+             time_sendrecv,time_barrier_e,time_barrier_g,time_scatter,&
+             time_ginvmult,time_bcast7,time_bcastc,time_bcastw,&
+       time_allreduce,&
+       time_lagrangian,time_cartgrad,&
+       time_sumgradient,time_intcartderiv,time_inttocart,time_intfcart,&
+       time_mat,time_fricmatmult,&
+       time_scatter_fmat,time_scatter_ginv,&
+       time_scatter_fmatmult,time_scatter_ginvmult,&
+       t_eshort,t_elong,t_etotal
+#if defined(WHAM_RUN) || defined(CLUSTER)
+!       common /stoptim/
+!el       integer :: WhatsUp,ndelta
+       integer :: ndelta
+       logical :: cutoffviol,cutoffeval,llocal
+!       common /timing/ wham
+! Timers and counters for the respective routines
+       real(kind=8) :: t_func,t_grad,t_fhel,t_fbet,t_ghel,t_gbet,&
+                  t_viol,t_gviol,t_map,t_alamap,t_betamap
+       integer :: n_func,n_grad,n_fhel,n_fbet,n_ghel,n_gbet,n_viol,&
+                  n_gviol,n_map,n_alamap,n_betamap
+#endif
+!-----------------------------------------------------------------------------
+      integer,parameter :: MaxMoveType = 4
+!-----------------------------------------------------------------------------
+! Max. number of processors.
+      integer,parameter :: maxprocs=2048
+!el      integer,parameter :: maxprocs=4200
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+      end module control_data