--- /dev/null
+C... Following COMMON block contains general variables controlling the MC/MCM
+C... procedure
+c-----------------------------------------------------------------------------
+ double precision Tcur,Tmin,Tmax,TstepH,TstepC,RanFract,
+ & overlap_cut,e_up,delte
+ integer nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,
+ & maxrepm,ngen,ntrial,ntherm,nrepm,neneval,nsave,maxoverlap,
+ & nsave_part,max_mcm_it,nsweep,print_mc
+ logical print_stat,print_int
+ common /mcm/ Tcur,Tmin,Tmax,TstepH,TstepC,Rbol,betbol,RanFract,
+ & overlap_cut,e_up,delte,
+ & nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,maxrepm,
+ & maxoverlap,ntrial,max_mcm_it,
+ & ngen,ntherm,nrepm,neneval,nsave,nsave_part(max_cg_procs),nsweep,
+ & print_mc,print_stat,print_int
+c-----------------------------------------------------------------------------
+C... The meaning of the above variables is as follows:
+C... Tcur,Tmin,Tmax - Current,minimum and maximum temperature, respectively;
+C... NstepC,NStepH - Number of cooling and heating steps, respectively;
+C... TstepH,TstepC - factors by which T is multiplied in order to be
+C... increased or decreased.
+C... betbol - Boltzmann's inverse temperature (1/(Rbol*Tcur));
+C... Rbol - the gas constant;
+C... RanFract - the chance that a new conformation will be random-generated;
+C... maxacc - maximum number of accepted conformations;
+C... maxgen,ngen - Maximum and current number of generated conformations;
+C... maxtrial,ntrial - maximum number of trials before temperature is increased
+C... and current number of trials, respectively;
+C... maxrepm,nrepm - maximum number of allowed minima repetition and current
+C... number of minima repetitions, respectively;
+C... maxoverlap - max. # of overlapping confs generated in a single iteration;
+C... neneval - number of energy evaluations;
+C... nsave - number of confs. in the backup array;
+C... nsweep - the number of macroiterations in generating the distributions.
+c------------------------------------------------------------------------------
+C... Following COMMON block contains variables controlling motion.
+c------------------------------------------------------------------------------
+ double precision sumpro_type,sumpro_bond
+ integer koniecl, Nbm,MaxSideMove,nmove,moves(-1:MaxMoveType+1),
+ & moves_acc(-1:MaxMoveType+1),nacc_tot,nacc_part(0:MaxProcs)
+ common /move/ sumpro_type(0:MaxMoveType),sumpro_bond(0:maxres),
+ & koniecl,Nbm,MaxSideMove,nmove,nbond_move(maxres),
+ & nbond_acc(maxres),moves,moves_acc
+ common /accept_stats/ nacc_tot,nacc_part
+ integer nwindow,winstart,winend,winlen
+ common /windows/ nwindow,winstart(maxres),winend(maxres),
+ & winlen(maxres)
+ character*16 MovTypID
+ common /moveID/ MovTypID(-1:MaxMoveType+1)
+c------------------------------------------------------------------------------
+C... koniecl - the number of bonds to be considered "end bonds" subjected to
+C... end moves;
+C... Nbm - The maximum length of N-bond segment to be moved;
+C... MaxSideMove - maximum number of side chains subjected to local moves
+C... simultaneously;
+C... nmove - the current number of attempted moves;
+C... nbond_move(*) array that stores the total numbers of 2-bond,3-bond,...
+C... moves;
+C... nendmove - number of endmoves;
+C... nbackmove - number of backbone moves;
+C... nsidemove - number of local side chain moves;
+C... sumpro_type(*) - array that stores the lower and upper boundary of the
+C... random-number range that determines the type of move
+C... (N-bond, backbone or side chain);
+C... sumpro_bond(*) - array that stores the probabilities to perform bond
+C... moves of consecutive segment length.
+C... winstart(*) - the starting position of the perturbation window;
+C... winend(*) - the end position of the perturbation window;
+C... winlen(*) - length of the perturbation window;
+C... nwindow - the number of perturbation windows (0 - entire chain).
projects / unres.git / blobdiff