X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-NEWSC%2FCOMMON.MCM;fp=source%2Fcluster%2Fwham%2Fsrc-NEWSC%2FCOMMON.MCM;h=576f912b0b8e98a811b966a025bf3f96a8409159;hb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;hp=0000000000000000000000000000000000000000;hpb=5029bcbf14f3cbd61762ac3616d2d4105bfd0593;p=unres.git

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+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).