GlobalMasterMisc Class Reference

#include <GlobalMasterMisc.h>

Inheritance diagram for GlobalMasterMisc:

Public Member Functions
	GlobalMasterMisc ()
virtual	~GlobalMasterMisc ()
Public Member Functions inherited from GlobalMaster
void	processData (AtomIDList::iterator a_i, AtomIDList::iterator a_e, PositionList::iterator p_i, PositionList::iterator g_i, PositionList::iterator g_e, BigRealList::iterator gm_i, BigRealList::iterator gm_e, ForceList::iterator gtf_i, ForceList::iterator gtf_e, IntList::iterator goi_i, IntList::iterator goi_e, BigRealList::iterator gov_i, BigRealList::iterator gov_e, AtomIDList::iterator last_atoms_forced_i, AtomIDList::iterator last_atoms_forced_e, ForceList::iterator last_forces_i, AtomIDList::iterator, AtomIDList::iterator, ForceList::iterator)
bool	changedAtoms ()
const AtomIDList &	requestedAtoms ()
bool	changedForces ()
const AtomIDList &	forcedAtoms ()
const ForceList &	appliedForces ()
bool	changedGroups ()
const ResizeArray< AtomIDList > &	requestedGroups ()
const ForceList &	groupForces ()
bool	changedGridObjs ()
const IntList &	requestedGridObjs ()
const BigRealList &	gridObjForces ()
bool	requestedTotalForces ()
void	clearChanged ()
virtual	~GlobalMaster ()
void	check () const
void	setLattice (const Lattice *lat)

Protected Member Functions
virtual void	easy_init (const char *)
virtual void	easy_calc (void)
Protected Member Functions inherited from GlobalMasterEasy
	GlobalMasterEasy (const char *the_config_name)
virtual	~GlobalMasterEasy ()
int	getAtomID (const char *segid, int resid, const char *aname)
int	getNumAtoms (const char *segid, int resid)
int	getAtomID (const char *segid, int resid, int index)
double	getMass (int atomid)
int	requestAtom (int atomid)
int	getPosition (int atomid, Position &position)
int	addForce (int atomid, Force force)
void	addEnergy (BigReal)
Protected Member Functions inherited from GlobalMaster
	GlobalMaster ()
AtomIDList &	modifyRequestedAtoms ()
AtomIDList &	modifyForcedAtoms ()
ForceList &	modifyAppliedForces ()
ResizeArray< AtomIDList > &	modifyRequestedGroups ()
ForceList &	modifyGroupForces ()
IntList &	modifyRequestedGridObjects ()
BigRealList &	modifyGridObjForces ()
AtomIDList::const_iterator	getAtomIdBegin ()
AtomIDList::const_iterator	getAtomIdEnd ()
PositionList::const_iterator	getAtomPositionBegin ()
PositionList::const_iterator	getGroupPositionBegin ()
PositionList::const_iterator	getGroupPositionEnd ()
ForceList::const_iterator	getGroupTotalForceBegin ()
ForceList::const_iterator	getGroupTotalForceEnd ()
IntList::const_iterator	getGridObjIndexBegin ()
IntList::const_iterator	getGridObjIndexEnd ()
BigRealList::const_iterator	getGridObjValueBegin ()
BigRealList::const_iterator	getGridObjValueEnd ()
AtomIDList::const_iterator	getLastAtomsForcedBegin ()
AtomIDList::const_iterator	getLastAtomsForcedEnd ()
ForceList::const_iterator	getLastForcesBegin ()
AtomIDList::const_iterator	getForceIdBegin ()
AtomIDList::const_iterator	getForceIdEnd ()
ForceList::const_iterator	getTotalForce ()
void	requestTotalForce (bool yesno=true)
BigRealList::const_iterator	getGroupMassBegin ()
BigRealList::const_iterator	getGroupMassEnd ()

Protected Attributes
Vector	originalPosition
bool	firstTime
Protected Attributes inherited from GlobalMasterEasy
char *	config
Protected Attributes inherited from GlobalMaster
bool	totalForceRequested
const Lattice *	lattice
AtomIDList::iterator	atomIdBegin
AtomIDList::iterator	atomIdEnd
PositionList::iterator	atomPositionBegin
PositionList::iterator	groupPositionBegin
PositionList::iterator	groupPositionEnd
BigRealList::iterator	groupMassBegin
BigRealList::iterator	groupMassEnd
ForceList::iterator	groupTotalForceBegin
ForceList::iterator	groupTotalForceEnd
IntList::iterator	gridObjIndexBegin
IntList::iterator	gridObjIndexEnd
BigRealList::iterator	gridObjValueBegin
BigRealList::iterator	gridObjValueEnd
AtomIDList::iterator	lastAtomsForcedBegin
ForceList::iterator	lastForcesBegin
AtomIDList::iterator	lastAtomsForcedEnd
AtomIDList::iterator	forceIdBegin
AtomIDList::iterator	forceIdEnd
ForceList::iterator	totalForceBegin
bool	reqAtomsChanged
AtomIDList	reqAtoms
bool	appForcesChanged
AtomIDList	fAtoms
ForceList	appForces
bool	reqGroupsChanged
ResizeArray< AtomIDList >	reqGroups
ForceList	grpForces
bool	reqGridObjsChanged
IntList	reqGridObjs
BigRealList	gridobjForces

Additional Inherited Members
Public Attributes inherited from GlobalMaster
int	step
int	old_num_groups_requested

Detailed Description

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

Definition at line 19 of file GlobalMasterMisc.h.

Constructor & Destructor Documentation

GlobalMasterMisc::GlobalMasterMisc

(

)

Definition at line 20 of file GlobalMasterMisc.C.

References GlobalMasterEasy::config, and easy_init().

                                   : GlobalMasterEasy("miscForcesScript") {
  // Initialize subclass
  easy_init(config);
  delete[] config;
}

GlobalMasterMisc::~GlobalMasterMisc ( )

virtual

Definition at line 26 of file GlobalMasterMisc.C.

                                    {
  ;
}

Member Function Documentation

void GlobalMasterMisc::easy_calc ( void  )

protectedvirtual

Reimplemented from GlobalMasterEasy.

Definition at line 60 of file GlobalMasterMisc.C.

References GlobalMasterEasy::addEnergy(), GlobalMasterEasy::addForce(), endi(), firstTime, GlobalMasterEasy::getPosition(), iINFO(), iout, NAMD_die(), and originalPosition.

                                 {
  if(firstTime) {
    if(getPosition(0,originalPosition)) {
      NAMD_die("Couldn't get initial position.");
    }
    iout << iINFO << "Initial pos: " << originalPosition << "\n" << endi;
    firstTime = false;
  }

  Vector myp;
  BigReal k = 100.0;
  if(getPosition(0,myp)) {
    NAMD_die("Couldn't get position.");
  }
  iout << iINFO << "Atom 0 is at " << myp << "\n" << endi;
  addForce(0,-k * (myp-originalPosition));
  iout<<iINFO << "Adding force " << -k*(myp-originalPosition) << "\n" << endi;
  addEnergy(0.5 * k * (myp-originalPosition).length2());
}

void GlobalMasterMisc::easy_init ( const char *  config )

protectedvirtual

Reimplemented from GlobalMasterEasy.

Definition at line 41 of file GlobalMasterMisc.C.

References GlobalMasterEasy::config, endi(), firstTime, iINFO(), iout, and GlobalMasterEasy::requestAtom().

Referenced by GlobalMasterMisc().

                                                   {
  iout << iINFO << "  MISC FORCES CONFIG\n";
  iout << iINFO << "**********************\n";
  iout << config;
  iout << iINFO << "**********************\n" << endi;

  requestAtom(0);

  firstTime = true;
}

Member Data Documentation

bool GlobalMasterMisc::firstTime

protected

Definition at line 29 of file GlobalMasterMisc.h.

Referenced by easy_calc(), and easy_init().

Vector GlobalMasterMisc::originalPosition

protected

Definition at line 28 of file GlobalMasterMisc.h.

Referenced by easy_calc().

---

The documentation for this class was generated from the following files:

• GlobalMasterMisc.h
• GlobalMasterMisc.C