Controller.C File Reference

#include "InfoStream.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 "ComputeNonbondedMICKernel.h"
#include "Debug.h"

Go to the source code of this file.

Classes
class	PressureProfileReduction
struct	minpoint

Macros
#define	cbrt(x)   pow(x,(double)(1.0/3.0))
#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 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

#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().

#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 );

#define CALCULATE

Value:

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

Definition at line 553 of file Controller.C.

Referenced by Controller::minimize().

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

Referenced by Controller::printEnergies().

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

Referenced by Controller::printEnergies().

#define cbrt

(

x

)

pow(x,(double)(1.0/3.0))

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

Definition at line 52 of file Controller.C.

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

Value:

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

Referenced by Controller::berendsenPressure().

#define MIN_DEBUG_LEVEL   3

Definition at line 56 of file Controller.C.

#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 560 of file Controller.C.

Referenced by Controller::minimize().

#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().

#define XXXBIGREAL   1.0e32

Definition at line 60 of file Controller.C.

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

Typedef Documentation

typedef void(* namd_sighandler_t)(int)

Definition at line 426 of file Controller.C.

Function Documentation

static char* ETITLE ( int  X )

static

Definition at line 1413 of file Controller.C.

Referenced by Controller::printEnergies().

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

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

static

Definition at line 1388 of file Controller.C.

{
  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;
}

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

static

Definition at line 1402 of file Controller.C.

{
  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;
}

static void my_sigint_handler ( int  sig )

static

Definition at line 422 of file Controller.C.

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

Variable Documentation

int eventEndOfTimeStep

Definition at line 286 of file Node.C.

int gotsigint = 0

static

Definition at line 421 of file Controller.C.