Controller.C File Reference

#include "InfoStream.h"
#include "converse.h"
#include "memusage.h"
#include "Node.h"
#include "Molecule.h"
#include "SimParameters.h"
#include "Controller.h"
#include "ReductionMgr.h"
#include "CollectionMaster.h"
#include "Output.h"
#include "strlib.h"
#include "BroadcastObject.h"
#include "NamdState.h"
#include "ScriptTcl.h"
#include "Broadcasts.h"
#include "LdbCoordinator.h"
#include "Thread.h"
#include <math.h>
#include <signal.h>
#include "NamdOneTools.h"
#include "PatchMap.h"
#include "PatchMap.inl"
#include "Random.h"
#include "imd.h"
#include "IMDOutput.h"
#include "BackEnd.h"
#include <fstream>
#include <iomanip>
#include <errno.h>
#include "qd.h"
#include "Debug.h"

Go to the source code of this file.

Classes
class	PressureProfileReduction
struct	Controller::CthThreadWrapper
struct	minpoint

Macros
#define	MIN_DEBUG_LEVEL   3
#define	XXXBIGREAL   1.0e32
#define	AVGXY(T)
#define	CALCULATE
#define	MOVETO(X)
#define	PRINT_BRACKET
#define	LIMIT_SCALING(VAR, MIN, MAX, FLAG)
#define	AVGXY(T)
#define	CALLBACKDATA(LABEL, VALUE)   labels << (LABEL) << " "; values << (VALUE) << " ";
#define	CALLBACKLIST(LABEL, VALUE)   labels << (LABEL) << " "; values << "{" << (VALUE) << "} ";

Typedefs
typedef void(*	namd_sighandler_t) (int)

Functions
static double	namdWallTimer ()
static char *	FEPTITLE (int X)
static char *	FEPTITLE_BACK (int X)
static char *	FEPTITLE2 (int X)
static char *	TITITLE (int X)
static void	my_sigint_handler (int sig)
static char *	FORMAT (BigReal X, int decimal=4)
static char *	FORMAT (const char *X, int decimal=4)
static char *	ETITLE (int X)

Variables
int	eventEndOfTimeStep
static int	gotsigint = 0

Macro Definition Documentation

AVGXY [1/2]

#define AVGXY

(

T

)

Value:

T.xy = T.yx = 0; T.xx = T.yy = 0.5 * ( T.xx + T.yy );\
                 T.xz = T.zx = T.yz = T.zy = 0.5 * ( T.xz + T.yz );

Referenced by Controller::calcPressure(), and Controller::Controller().

AVGXY [2/2]

#define AVGXY

(

T

)

Value:

T.xy = T.yx = 0; T.xx = T.yy = 0.5 * ( T.xx + T.yy );\
   T.xz = T.zx = T.yz = T.zy = 0.5 * ( T.xz + T.yz );

CALCULATE

#define CALCULATE

Value:

printMinimizeEnergies(step); \
  outputExtendedSystem(step); \
  rebalanceLoad(step); \
  if ( step == numberOfSteps ) return; \
  else ++step;

Definition at line 724 of file Controller.C.

Referenced by Controller::minimize().

CALLBACKDATA

#define CALLBACKDATA	(		LABEL,
			VALUE
	)		labels << (LABEL) << " "; values << (VALUE) << " ";

Referenced by Controller::printEnergies().

CALLBACKLIST

#define CALLBACKLIST	(		LABEL,
			VALUE
	)		labels << (LABEL) << " "; values << "{" << (VALUE) << "} ";

Referenced by Controller::printEnergies().

LIMIT_SCALING

#define LIMIT_SCALING	(		VAR,
			MIN,
			MAX,
			FLAG
	)

Value:

{\
  if ( VAR < (MIN) ) { VAR = (MIN); FLAG = 1; } \
  if ( VAR > (MAX) ) { VAR = (MAX); FLAG = 1; } }

Definition at line 1353 of file Controller.C.

Referenced by Controller::berendsenPressure().

MIN_DEBUG_LEVEL

#define MIN_DEBUG_LEVEL   3

Definition at line 72 of file Controller.C.

MOVETO

#define MOVETO

(

X

)

Value:

if ( step == numberOfSteps ) { \
    if ( minVerbose ) { iout << "LINE MINIMIZER: RETURNING TO " << mid.x << " FROM " << last.x << "\n" << endi; } \
    if ( newDir || (mid.x-last.x) ) { \
      broadcast->minimizeCoefficient.publish(minSeq++,mid.x-last.x); \
    } else { \
      broadcast->minimizeCoefficient.publish(minSeq++,0.); \
      broadcast->minimizeCoefficient.publish(minSeq++,0.); \
      min_reduction->require(); \
      broadcast->minimizeCoefficient.publish(minSeq++,0.); \
    } \
    enqueueCollections(step); \
    CALCULATE \
  } else if ( (X)-last.x ) { \
    broadcast->minimizeCoefficient.publish(minSeq++,(X)-last.x); \
    newDir = 0; \
    last.x = (X); \
    enqueueCollections(step); \
    CALCULATE \
    last.u = min_energy; \
    last.dudx = -1. * min_f_dot_v; \
    last.noGradient = min_huge_count; \
    if ( minVerbose ) { \
      iout << "LINE MINIMIZER: POSITION " << last.x << " ENERGY " << last.u << " GRADIENT " << last.dudx; \
      if ( last.noGradient ) iout << " HUGECOUNT " << last.noGradient; \
      iout << "\n" << endi; \
    } \
  }

Definition at line 731 of file Controller.C.

Referenced by Controller::minimize().

PRINT_BRACKET

#define PRINT_BRACKET

Value:

iout << "LINE MINIMIZER BRACKET: DX " \
         << (mid.x-lo.x) << " " << (hi.x-mid.x) << \
        " DU " << (mid.u-lo.u) << " " << (hi.u-mid.u) << " DUDX " << \
        lo.dudx << " " << mid.dudx << " " << hi.dudx << " \n" << endi;

Referenced by Controller::minimize().

XXXBIGREAL

#define XXXBIGREAL   1.0e32

Definition at line 76 of file Controller.C.

Referenced by Controller::Controller(), and Controller::printEnergies().

Typedef Documentation

namd_sighandler_t

typedef void(* namd_sighandler_t) (int)

Definition at line 511 of file Controller.C.

Function Documentation

ETITLE()

static char* ETITLE ( int  X )

static

Definition at line 1855 of file Controller.C.

References X.

Referenced by Controller::printEnergies().

{
  static char tmp_string[21];
  sprintf(tmp_string,"ENERGY: %7d",X); 
  return  tmp_string;
}

FEPTITLE()

static char* FEPTITLE ( int  X )

static

Definition at line 79 of file Controller.C.

References X.

Referenced by Controller::writeFepEnergyData().

{
  static char tmp_string[21];
  sprintf(tmp_string, "FepEnergy: %6d ",X);
  return tmp_string;
}

FEPTITLE2()

static char* FEPTITLE2 ( int  X )

static

Definition at line 93 of file Controller.C.

References X.

Referenced by Controller::printEnergies().

{
  static char tmp_string[21];
  sprintf(tmp_string, "FEP:    %7d",X);
  return tmp_string;
}

FEPTITLE_BACK()

static char* FEPTITLE_BACK ( int  X )

static

Definition at line 86 of file Controller.C.

References X.

Referenced by Controller::writeFepEnergyData().

{
  static char tmp_string[21];
  sprintf(tmp_string, "FepE_back: %6d ",X);
  return tmp_string;
}

FORMAT() [1/2]

static char* FORMAT ( BigReal  X, int  decimal = 4  )

static

Definition at line 1830 of file Controller.C.

References X.

Referenced by Controller::outputTiEnergy(), Controller::printEnergies(), Controller::writeFepEnergyData(), and Controller::writeTiEnergyData().

{
  static char tmp_string[50];
  static char format_string[50];
  const double maxnum = 99999999999.9999;
  if ( X > maxnum ) X = maxnum;
  if ( X < -maxnum ) X = -maxnum;

  int whole = (decimal <= 4 ? 14 : 10 + decimal);
  sprintf(format_string, " %%%d.%df", whole, decimal);
  sprintf(tmp_string, format_string, X); 
  return tmp_string;
}

FORMAT() [2/2]

static char* FORMAT ( const char *  X, int  decimal = 4  )

static

Definition at line 1844 of file Controller.C.

References X.

{
  static char tmp_string[50];
  static char format_string[50];

  int width = (decimal <= 4 ? 14 : 10 + decimal);
  sprintf(format_string, " %%%ds", width);
  sprintf(tmp_string, format_string, X); 
  return tmp_string;
}

my_sigint_handler()

static void my_sigint_handler ( int  sig )

static

Definition at line 507 of file Controller.C.

References gotsigint.

                                       {
  if (sig == SIGINT) gotsigint = 1;
}

namdWallTimer()

static double namdWallTimer ( )

static

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 57 of file Controller.C.

Referenced by Controller::cycleBarrier(), Controller::printEnergies(), Controller::printTiming(), Controller::rebalanceLoad(), Controller::resumeAfterTraceBarrier(), and Controller::traceBarrier().

                              {
  return CmiWallTimer();
}

TITITLE()

static char* TITITLE ( int  X )

static

Definition at line 100 of file Controller.C.

References X.

Referenced by Controller::printEnergies(), and Controller::writeTiEnergyData().

{
  static char tmp_string[21];
  sprintf(tmp_string, "TI:     %7d",X);
  return tmp_string;
}

Variable Documentation

eventEndOfTimeStep

int eventEndOfTimeStep

Definition at line 293 of file Node.C.

Referenced by Controller::integrate().

gotsigint

int gotsigint = 0

static

Definition at line 506 of file Controller.C.

Referenced by my_sigint_handler().