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 1405 of file Controller.C.

Referenced by Controller::printEnergies().

01406 {
01407   static char tmp_string[21];
01408   sprintf(tmp_string,"ENERGY: %7d",X); 
01409   return  tmp_string;
01410 }

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

Definition at line 1398 of file Controller.C.

01399 {
01400   static char tmp_string[25];
01401   sprintf(tmp_string," %14s",X); 
01402   return tmp_string;
01403 }

static char* FORMAT ( BigReal  X  )  [static]

Definition at line 1388 of file Controller.C.

01389 {
01390   static char tmp_string[25];
01391   const double maxnum = 99999999999.9999;
01392   if ( X > maxnum ) X = maxnum;
01393   if ( X < -maxnum ) X = -maxnum;
01394   sprintf(tmp_string," %14.4f",X); 
01395   return tmp_string;
01396 }

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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