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

Defines

#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)
static char * FORMAT (const char *X)
static char * ETITLE (int X)

Variables

int eventEndOfTimeStep
static int gotsigint = 0


Define Documentation

#define AVGXY (  ) 

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 AVGXY (  ) 

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 CALCULATE

Value:

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

Definition at line 541 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.

Referenced by Parameters::get_vdw_params().

#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 (  ) 

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 548 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 415 of file Controller.C.


Function Documentation

static char* ETITLE ( int  X  )  [static]

Definition at line 1338 of file Controller.C.

Referenced by Controller::printEnergies().

01339 {
01340   static char tmp_string[21];
01341   sprintf(tmp_string,"ENERGY: %7d",X); 
01342   return  tmp_string;
01343 }

static char* FORMAT ( const char *  X  )  [static]

Definition at line 1331 of file Controller.C.

01332 {
01333   static char tmp_string[25];
01334   sprintf(tmp_string," %14s",X); 
01335   return tmp_string;
01336 }

static char* FORMAT ( BigReal  X  )  [static]

Definition at line 1321 of file Controller.C.

01322 {
01323   static char tmp_string[25];
01324   const double maxnum = 99999999999.9999;
01325   if ( X > maxnum ) X = maxnum;
01326   if ( X < -maxnum ) X = -maxnum;
01327   sprintf(tmp_string," %14.4f",X); 
01328   return tmp_string;
01329 }

static void my_sigint_handler ( int  sig  )  [static]

Definition at line 411 of file Controller.C.

00411                                        {
00412   if (sig == SIGINT) gotsigint = 1;
00413 }


Variable Documentation

int eventEndOfTimeStep

Definition at line 285 of file Node.C.

int gotsigint = 0 [static]

Definition at line 410 of file Controller.C.


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