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[unres4.git] / source / unres / data / MCM_data.F90

diff --git a/source/unres/data/MCM_data.F90 b/source/unres/data/MCM_data.F90
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+++ b/source/unres/data/MCM_data.F90
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+      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