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 553 of file Controller.C.

Referenced by Controller::minimize().

#define CALLBACKDATA ( LABEL,
VALUE   )     labels << (LABEL) << " "; values << (VALUE) << " ";
#define CALLBACKLIST ( LABEL,
VALUE   )     labels << (LABEL) << " "; values << "{" << (VALUE) << "} ";
#define cbrt (  )     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 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 1397 of file Controller.C.

Referenced by Controller::printEnergies().

01398 {
01399   static char tmp_string[21];
01400   sprintf(tmp_string,"ENERGY: %7d",X); 
01401   return  tmp_string;
01402 }

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

Definition at line 1390 of file Controller.C.

01391 {
01392   static char tmp_string[25];
01393   sprintf(tmp_string," %14s",X); 
01394   return tmp_string;
01395 }

static char* FORMAT ( BigReal  X  )  [static]

Definition at line 1380 of file Controller.C.

01381 {
01382   static char tmp_string[25];
01383   const double maxnum = 99999999999.9999;
01384   if ( X > maxnum ) X = maxnum;
01385   if ( X < -maxnum ) X = -maxnum;
01386   sprintf(tmp_string," %14.4f",X); 
01387   return tmp_string;
01388 }

static void my_sigint_handler ( int  sig  )  [static]

Definition at line 422 of file Controller.C.

00422                                        {
00423   if (sig == SIGINT) gotsigint = 1;
00424 }


Variable Documentation

Definition at line 285 of file Node.C.

int gotsigint = 0 [static]

Definition at line 421 of file Controller.C.


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