module mcm_data !----------------------------------------------------------------------------- ! Max. number of stored confs. in MC/MCM simulation integer,parameter :: maxsave=20 !----------------------------------------------------------------------------- ! common.mce ! common /mce/ real(kind=8) :: emin,emax logical :: ent_read ! common /pool/ real(kind=8) :: pool_fraction ! common /mce_counters/ integer :: save_frequency,message_frequency,pool_read_freq,& pool_save_freq,print_freq !----------------------------------------------------------------------------- ! commom.mcm !... Following COMMON block contains general variables controlling the MC/MCM !... procedure !----------------------------------------------------------------------------- ! common /mcm/ real(kind=8) :: Tcur,Tmin,Tmax,TstepH,TstepC,RanFract,& overlap_cut,e_up,delte,Rbol,betbol integer :: nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,& maxrepm,maxoverlap,ntrial,max_mcm_it,ngen,ntherm,nrepm,neneval,& nsave,nsweep,print_mc integer,dimension(:),allocatable :: nsave_part !(max_cg_procs) logical :: print_stat,print_int !----------------------------------------------------------------------------- !... The meaning of the above variables is as follows: !... Tcur,Tmin,Tmax - Current,minimum and maximum temperature, respectively; !... NstepC,NStepH - Number of cooling and heating steps, respectively; !... TstepH,TstepC - factors by which T is multiplied in order to be !... increased or decreased. !... betbol - Boltzmann's inverse temperature (1/(Rbol*Tcur)); !... Rbol - the gas constant; !... RanFract - the chance that a new conformation will be random-generated; !... maxacc - maximum number of accepted conformations; !... maxgen,ngen - Maximum and current number of generated conformations; !... maxtrial,ntrial - maximum number of trials before temperature is increased !... and current number of trials, respectively; !... maxrepm,nrepm - maximum number of allowed minima repetition and current !... number of minima repetitions, respectively; !... maxoverlap - max. # of overlapping confs generated in a single iteration; !... neneval - number of energy evaluations; !... nsave - number of confs. in the backup array; !... nsweep - the number of macroiterations in generating the distributions. !------------------------------------------------------------------------------ !... Following COMMON block contains variables controlling motion. !------------------------------------------------------------------------------ ! common /move/ real(kind=8),dimension(:),allocatable :: sumpro_type !(0:MaxMoveType) integer :: nmove integer,dimension(:),allocatable :: moves,moves_acc !(-1:MaxMoveType+1) !... maxgen,ngen - Maximum and current number of generated conformations; ! common /accept_stats/ integer :: nacc_tot ! common /windows/ integer :: nwindow integer,dimension(:),allocatable :: winstart,winend,winlen !(maxres) ! common /moveID/ character(len=16),dimension(:),allocatable :: MovTypID !(-1:MaxMoveType+1) !----------------------------------------------------------------------------- ! common.var ! Store the angles and variables corresponding to old conformations (for use ! in MCM). ! common /oldgeo/ real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)(maxvar=6*maxres) real(kind=8),dimension(:),allocatable :: esave !(maxsave) integer,dimension(:),allocatable :: Origin !(maxsave) integer :: nstore !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- end module mcm_data