+++ /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