+++ /dev/null
- 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,maxtheterm=20
- integer,parameter :: maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4
- integer,parameter :: mmaxtheterm=maxtheterm
-!-----------------------------------------------------------------------------
-! 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,outpdb,outmol2,overlapsc,&
- energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
- vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
- gnorm_check,gradout,split_ene
-!... 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
-#ifdef WHAM_RUN
-! 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
projects / unres4.git / blobdiff