2 !-----------------------------------------------------------------------------
3 ! Max. number of stored confs. in MC/MCM simulation
4 integer,parameter :: maxsave=20
5 !-----------------------------------------------------------------------------
8 real(kind=8) :: emin,emax
11 real(kind=8) :: pool_fraction
12 ! common /mce_counters/
13 integer :: save_frequency,message_frequency,pool_read_freq,&
14 pool_save_freq,print_freq
15 !-----------------------------------------------------------------------------
17 !... Following COMMON block contains general variables controlling the MC/MCM
19 !-----------------------------------------------------------------------------
21 real(kind=8) :: Tcur,Tmin,Tmax,TstepH,TstepC,RanFract,&
22 overlap_cut,e_up,delte,Rbol,betbol
23 integer :: nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,&
24 maxrepm,maxoverlap,ntrial,max_mcm_it,ngen,ntherm,nrepm,neneval,&
26 integer,dimension(:),allocatable :: nsave_part !(max_cg_procs)
27 logical :: print_stat,print_int
28 !-----------------------------------------------------------------------------
29 !... The meaning of the above variables is as follows:
30 !... Tcur,Tmin,Tmax - Current,minimum and maximum temperature, respectively;
31 !... NstepC,NStepH - Number of cooling and heating steps, respectively;
32 !... TstepH,TstepC - factors by which T is multiplied in order to be
33 !... increased or decreased.
34 !... betbol - Boltzmann's inverse temperature (1/(Rbol*Tcur));
35 !... Rbol - the gas constant;
36 !... RanFract - the chance that a new conformation will be random-generated;
37 !... maxacc - maximum number of accepted conformations;
38 !... maxgen,ngen - Maximum and current number of generated conformations;
39 !... maxtrial,ntrial - maximum number of trials before temperature is increased
40 !... and current number of trials, respectively;
41 !... maxrepm,nrepm - maximum number of allowed minima repetition and current
42 !... number of minima repetitions, respectively;
43 !... maxoverlap - max. # of overlapping confs generated in a single iteration;
44 !... neneval - number of energy evaluations;
45 !... nsave - number of confs. in the backup array;
46 !... nsweep - the number of macroiterations in generating the distributions.
47 !------------------------------------------------------------------------------
48 !... Following COMMON block contains variables controlling motion.
49 !------------------------------------------------------------------------------
51 real(kind=8),dimension(:),allocatable :: sumpro_type !(0:MaxMoveType)
53 integer,dimension(:),allocatable :: moves,moves_acc !(-1:MaxMoveType+1)
54 !... maxgen,ngen - Maximum and current number of generated conformations;
55 ! common /accept_stats/
59 integer,dimension(:),allocatable :: winstart,winend,winlen !(maxres)
61 character(len=16),dimension(:),allocatable :: MovTypID !(-1:MaxMoveType+1)
62 !-----------------------------------------------------------------------------
64 ! Store the angles and variables corresponding to old conformations (for use
67 real(kind=8),dimension(:,:),allocatable :: varsave !(maxvar,maxsave)(maxvar=6*maxres)
68 real(kind=8),dimension(:),allocatable :: esave !(maxsave)
69 integer,dimension(:),allocatable :: Origin !(maxsave)
71 !-----------------------------------------------------------------------------
72 !-----------------------------------------------------------------------------