GlobalMaster Class Reference

#include <GlobalMaster.h>

Inheritance diagram for GlobalMaster:

Public Member Functions
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)

Public Attributes
int	step
int	globalMasterStep
int	old_num_groups_requested

Protected Member Functions
	GlobalMaster ()
virtual void	calculate ()
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
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

Detailed Description

Definition at line 30 of file GlobalMaster.h.

Constructor & Destructor Documentation

~GlobalMaster()

virtual GlobalMaster::~GlobalMaster ( )

inlinevirtual

Definition at line 74 of file GlobalMaster.h.

{}; // necessary for abstract classes '-P

GlobalMaster()

GlobalMaster::GlobalMaster ( )

protected

Definition at line 85 of file GlobalMaster.C.

References atomIdBegin, atomIdEnd, atomPositionBegin, clearChanged(), forceIdBegin, forceIdEnd, gridObjValueBegin, gridObjValueEnd, groupMassBegin, groupMassEnd, groupPositionBegin, groupPositionEnd, lastAtomsForcedBegin, lastAtomsForcedEnd, lastForcesBegin, lattice, old_num_groups_requested, step, totalForceBegin, and totalForceRequested.

                           {
  step = -1;
  old_num_groups_requested = 0;
  clearChanged();
  atomIdBegin = 0;
  atomIdEnd = 0;
  atomPositionBegin = 0;
  groupPositionBegin = 0;
  groupPositionEnd = 0;
  groupMassBegin = 0;
  groupMassEnd = 0;
  gridObjValueBegin = 0;
  gridObjValueEnd = 0;
  lastAtomsForcedBegin = 0;
  lastAtomsForcedEnd = 0;
  lastForcesBegin = 0;
  forceIdBegin = 0;
  forceIdEnd = 0;
  totalForceBegin = 0;
  lattice = 0;
  totalForceRequested = false;
}

Member Function Documentation

appliedForces()

const ForceList & GlobalMaster::appliedForces

(

)

Definition at line 138 of file GlobalMaster.C.

References appForces.

Referenced by GlobalMasterTest::calculate().

                                             {
  return appForces;
}

calculate()

void GlobalMaster::calculate ( )

protectedvirtual

Reimplemented in colvarproxy_namd, GlobalMasterIMD, GlobalMasterTcl, and GlobalMasterTest.

Definition at line 81 of file GlobalMaster.C.

References NAMD_die().

Referenced by processData().

                             {
  NAMD_die("Internal error: pure virtual function called");
}

changedAtoms()

bool GlobalMaster::changedAtoms

(

)

Definition at line 108 of file GlobalMaster.C.

References reqAtomsChanged.

                                {
  return reqAtomsChanged;
}

changedForces()

bool GlobalMaster::changedForces

(

)

Definition at line 112 of file GlobalMaster.C.

References appForcesChanged.

                                 {
  return appForcesChanged;
}

changedGridObjs()

bool GlobalMaster::changedGridObjs

(

)

Definition at line 120 of file GlobalMaster.C.

References reqGridObjsChanged.

                                   {
  return reqGridObjsChanged;
}

changedGroups()

bool GlobalMaster::changedGroups

(

)

Definition at line 116 of file GlobalMaster.C.

References reqGroupsChanged.

                                 {
  return reqGroupsChanged;
}

check()

void GlobalMaster::check

(

)

const

Definition at line 64 of file GlobalMaster.C.

References appForces, fAtoms, gridobjForces, groupMassBegin, groupMassEnd, grpForces, NAMD_die(), reqGridObjs, and ResizeArray< Elem >::size().

Referenced by processData().

                               {
  /* check to make sure the force arrays still match */
  if(fAtoms.size() != appForces.size())
    NAMD_die("# of atoms forced != # of forces given");
  if(grpForces.size() != groupMassEnd - groupMassBegin)
    NAMD_die("# of groups forced != # of groups requested");
  if(gridobjForces.size() != reqGridObjs.size())
    NAMD_die("# of grid objects forced != # of grid objects requested");
}

clearChanged()

void GlobalMaster::clearChanged

(

)

Definition at line 74 of file GlobalMaster.C.

References appForcesChanged, reqAtomsChanged, reqGridObjsChanged, and reqGroupsChanged.

Referenced by GlobalMaster().

                                {
  reqAtomsChanged = false;
  appForcesChanged = false;
  reqGroupsChanged = false;
  reqGridObjsChanged = false;
}

forcedAtoms()

const AtomIDList & GlobalMaster::forcedAtoms

(

)

Definition at line 134 of file GlobalMaster.C.

References fAtoms.

                                            {
  return fAtoms;
}

getAtomIdBegin()

AtomIDList::const_iterator GlobalMaster::getAtomIdBegin ( )

protected

Definition at line 191 of file GlobalMaster.C.

References atomIdBegin.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().

                                                      {
  return atomIdBegin;
}

getAtomIdEnd()

AtomIDList::const_iterator GlobalMaster::getAtomIdEnd ( )

protected

Definition at line 195 of file GlobalMaster.C.

References atomIdEnd.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().

                                                    {
  return atomIdEnd;
}

getAtomPositionBegin()

PositionList::const_iterator GlobalMaster::getAtomPositionBegin ( )

protected

Definition at line 199 of file GlobalMaster.C.

References atomPositionBegin.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().

                                                              {
  return atomPositionBegin;
}

getForceIdBegin()

AtomIDList::const_iterator GlobalMaster::getForceIdBegin ( )

protected

Definition at line 256 of file GlobalMaster.C.

References forceIdBegin.

Referenced by colvarproxy_namd::calculate().

{
  return forceIdBegin;
}

getForceIdEnd()

AtomIDList::const_iterator GlobalMaster::getForceIdEnd ( )

protected

Definition at line 261 of file GlobalMaster.C.

References forceIdEnd.

Referenced by colvarproxy_namd::calculate().

{
  return forceIdEnd;
}

getGridObjIndexBegin()

IntList::const_iterator GlobalMaster::getGridObjIndexBegin ( )

protected

Definition at line 219 of file GlobalMaster.C.

References gridObjIndexBegin.

Referenced by colvarproxy_namd::calculate().

                                                         {
  return gridObjIndexBegin;
}

getGridObjIndexEnd()

IntList::const_iterator GlobalMaster::getGridObjIndexEnd ( )

protected

Definition at line 223 of file GlobalMaster.C.

References gridObjIndexEnd.

Referenced by colvarproxy_namd::calculate().

                                                       {
  return gridObjIndexEnd;
}

getGridObjValueBegin()

BigRealList::const_iterator GlobalMaster::getGridObjValueBegin ( )

protected

Definition at line 227 of file GlobalMaster.C.

References gridObjValueBegin.

Referenced by colvarproxy_namd::calculate().

                                                             {
  return gridObjValueBegin;
}

getGridObjValueEnd()

BigRealList::const_iterator GlobalMaster::getGridObjValueEnd ( )

protected

Definition at line 231 of file GlobalMaster.C.

References gridObjValueEnd.

Referenced by colvarproxy_namd::calculate().

                                                           {
  return gridObjValueEnd;
}

getGroupMassBegin()

BigRealList::const_iterator GlobalMaster::getGroupMassBegin ( )

protected

Definition at line 235 of file GlobalMaster.C.

References groupMassBegin.

Referenced by GlobalMasterTcl::calculate().

{
  return groupMassBegin;
}

getGroupMassEnd()

BigRealList::const_iterator GlobalMaster::getGroupMassEnd ( )

protected

Definition at line 240 of file GlobalMaster.C.

References groupMassEnd.

Referenced by GlobalMasterTcl::calculate().

                                                        {
  return groupMassEnd;
}

getGroupPositionBegin()

PositionList::const_iterator GlobalMaster::getGroupPositionBegin ( )

protected

Definition at line 203 of file GlobalMaster.C.

References groupPositionBegin.

Referenced by colvarproxy_namd::calculate().

                                                               {
  return groupPositionBegin;
}

getGroupPositionEnd()

PositionList::const_iterator GlobalMaster::getGroupPositionEnd ( )

protected

Definition at line 207 of file GlobalMaster.C.

References groupPositionEnd.

Referenced by colvarproxy_namd::calculate().

                                                             {
  return groupPositionEnd;
}

getGroupTotalForceBegin()

ForceList::const_iterator GlobalMaster::getGroupTotalForceBegin ( )

protected

Definition at line 211 of file GlobalMaster.C.

References groupTotalForceBegin.

Referenced by colvarproxy_namd::calculate().

                                                              {
  return groupTotalForceBegin;
}

getGroupTotalForceEnd()

ForceList::const_iterator GlobalMaster::getGroupTotalForceEnd ( )

protected

Definition at line 215 of file GlobalMaster.C.

References groupTotalForceEnd.

Referenced by colvarproxy_namd::calculate().

                                                            {
  return groupTotalForceEnd;
}

getLastAtomsForcedBegin()

AtomIDList::const_iterator GlobalMaster::getLastAtomsForcedBegin ( )

protected

Definition at line 244 of file GlobalMaster.C.

References lastAtomsForcedBegin.

                                                               {
  return lastAtomsForcedBegin;
}

getLastAtomsForcedEnd()

AtomIDList::const_iterator GlobalMaster::getLastAtomsForcedEnd ( )

protected

Definition at line 248 of file GlobalMaster.C.

References lastAtomsForcedEnd.

                                                             {
  return lastAtomsForcedEnd;
}

getLastForcesBegin()

ForceList::const_iterator GlobalMaster::getLastForcesBegin ( )

protected

Definition at line 252 of file GlobalMaster.C.

References lastForcesBegin.

                                                         {
  return lastForcesBegin;
}

getTotalForce()

ForceList::const_iterator GlobalMaster::getTotalForce ( )

protected

Definition at line 266 of file GlobalMaster.C.

References totalForceBegin.

Referenced by colvarproxy_namd::calculate().

{
  return totalForceBegin;
}

gridObjForces()

const BigRealList & GlobalMaster::gridObjForces

(

)

Definition at line 146 of file GlobalMaster.C.

References gridobjForces.

                                               {
  return gridobjForces;
}

groupForces()

const ForceList & GlobalMaster::groupForces

(

)

Definition at line 142 of file GlobalMaster.C.

References grpForces.

                                           {
  return grpForces;
}

modifyAppliedForces()

ForceList & GlobalMaster::modifyAppliedForces ( )

protected

Definition at line 163 of file GlobalMaster.C.

References appForces, and appForcesChanged.

Referenced by GlobalMasterEasy::addForce(), GlobalMasterFreeEnergy::addForce(), GlobalMasterTest::calculate(), GlobalMasterTcl::calculate(), GlobalMasterIMD::calculate(), colvarproxy_namd::calculate(), and colvarproxy_namd::reset().

                                             {
  appForcesChanged = true;
  return appForces;
}

modifyForcedAtoms()

AtomIDList & GlobalMaster::modifyForcedAtoms ( )

protected

Definition at line 158 of file GlobalMaster.C.

References appForcesChanged, and fAtoms.

Referenced by GlobalMasterEasy::addForce(), GlobalMasterFreeEnergy::addForce(), GlobalMasterTest::calculate(), GlobalMasterTcl::calculate(), GlobalMasterIMD::calculate(), colvarproxy_namd::calculate(), and colvarproxy_namd::reset().

                                            {
  appForcesChanged = true;
  return fAtoms;
}

modifyGridObjForces()

BigRealList & GlobalMaster::modifyGridObjForces ( )

protected

Definition at line 180 of file GlobalMaster.C.

References appForcesChanged, and gridobjForces.

Referenced by colvarproxy_namd::calculate(), colvarproxy_namd::reset(), and colvarproxy_namd::setup().

                                               {
  appForcesChanged = true;
  return gridobjForces;
}

modifyGroupForces()

ForceList & GlobalMaster::modifyGroupForces ( )

protected

Definition at line 168 of file GlobalMaster.C.

References appForcesChanged, and grpForces.

Referenced by GlobalMasterTcl::calculate(), GlobalMasterIMD::calculate(), colvarproxy_namd::calculate(), colvarproxy_namd::init_atom_group(), and colvarproxy_namd::reset().

                                           {
  // XXX should we mark something else here?
  appForcesChanged = true;
  return grpForces;
}

modifyRequestedAtoms()

AtomIDList & GlobalMaster::modifyRequestedAtoms ( )

protected

Definition at line 128 of file GlobalMaster.C.

References DebugM, endi(), reqAtoms, and reqAtomsChanged.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::init_atom(), GlobalMasterEasy::requestAtom(), GlobalMasterFreeEnergy::requestAtom(), colvarproxy_namd::reset(), and colvarproxy_namd::update_atoms_map().

                                               {
  reqAtomsChanged = true;
  DebugM(3,"modifyRequestedAtoms()\n" << endi);
  return reqAtoms;
}

modifyRequestedGridObjects()

IntList & GlobalMaster::modifyRequestedGridObjects ( )

protected

Definition at line 174 of file GlobalMaster.C.

References DebugM, endi(), reqGridObjs, and reqGridObjsChanged.

Referenced by colvarproxy_namd::init_volmap_by_id(), colvarproxy_namd::init_volmap_by_name(), and colvarproxy_namd::reset().

                                                  {
  reqGridObjsChanged = true;
  DebugM(3,"modifyRequestedGridObjects()\n" << endi);
  return reqGridObjs;
}

modifyRequestedGroups()

ResizeArray< AtomIDList > & GlobalMaster::modifyRequestedGroups ( )

protected

Definition at line 185 of file GlobalMaster.C.

References DebugM, reqGroups, and reqGroupsChanged.

Referenced by colvarproxy_namd::init_atom_group(), colvarproxy_namd::reset(), colvarproxy_namd::setup(), and colvarproxy_namd::update_group_properties().

                                                             {
  reqGroupsChanged = true;
  DebugM(1,"Groups have changed.\n");
  return reqGroups;
}

processData()

void GlobalMaster::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	forceid_i,
		AtomIDList::iterator	forceid_e,
		ForceList::iterator	totalforce_i
	)

Definition at line 17 of file GlobalMaster.C.

References appForcesChanged, atomIdBegin, atomIdEnd, atomPositionBegin, calculate(), check(), forceIdBegin, forceIdEnd, gridObjIndexBegin, gridObjIndexEnd, gridObjValueBegin, gridObjValueEnd, groupMassBegin, groupMassEnd, groupPositionBegin, groupPositionEnd, groupTotalForceBegin, groupTotalForceEnd, lastAtomsForcedBegin, lastAtomsForcedEnd, lastForcesBegin, and totalForceBegin.

                                                               {
  atomIdBegin = a_i;
  atomIdEnd = a_e;
  atomPositionBegin = p_i;
  groupPositionBegin = g_i;
  groupPositionEnd = g_e;
  groupMassBegin = gm_i;
  groupMassEnd = gm_e;
  groupTotalForceBegin = gtf_i;
  groupTotalForceEnd = gtf_e;
  gridObjIndexBegin = goi_i;
  gridObjIndexEnd = goi_e;
  gridObjValueBegin = gov_i;
  gridObjValueEnd = gov_e;
  lastAtomsForcedBegin = last_atoms_forced_i;
  lastAtomsForcedEnd = last_atoms_forced_e;
  lastForcesBegin = last_forces_i;
  forceIdBegin = forceid_i;
  forceIdEnd = forceid_e;
  totalForceBegin = totalforce_i;

  calculate();

  /* check to make sure the force arrays still match */
  if(appForcesChanged) {
    check();
  }
}

requestedAtoms()

const AtomIDList & GlobalMaster::requestedAtoms

(

)

Definition at line 124 of file GlobalMaster.C.

References reqAtoms.

Referenced by GlobalMasterTest::calculate().

                                               {
  return reqAtoms;
}

requestedGridObjs()

const IntList & GlobalMaster::requestedGridObjs

(

)

Definition at line 154 of file GlobalMaster.C.

References reqGridObjs.

Referenced by colvarproxy_namd::calculate().

                                               {
  return reqGridObjs;
}

requestedGroups()

const ResizeArray< AtomIDList > & GlobalMaster::requestedGroups

(

)

Definition at line 150 of file GlobalMaster.C.

References reqGroups.

Referenced by colvarproxy_namd::calculate(), GlobalMasterIMD::GlobalMasterIMD(), GlobalMasterSMD::GlobalMasterSMD(), and GlobalMasterTcl::GlobalMasterTcl().

                                                             {
  return reqGroups;
}

requestedTotalForces()

bool GlobalMaster::requestedTotalForces ( )

inline

Definition at line 70 of file GlobalMaster.h.

References totalForceRequested.

{ return totalForceRequested; }

requestTotalForce()

void GlobalMaster::requestTotalForce ( bool  yesno = true )

inlineprotected

Definition at line 134 of file GlobalMaster.h.

References totalForceRequested.

Referenced by colvarproxy_namd::colvarproxy_namd(), colvarproxy_namd::request_total_force(), and colvarproxy_namd::reset().

{ totalForceRequested = yesno; }

setLattice()

void GlobalMaster::setLattice ( const Lattice *  lat )

inline

Definition at line 78 of file GlobalMaster.h.

References lattice.

Referenced by GlobalMasterServer::addClient().

{ lattice = lat; }

Member Data Documentation

appForces

ForceList GlobalMaster::appForces

protected

Definition at line 180 of file GlobalMaster.h.

Referenced by appliedForces(), check(), and modifyAppliedForces().

appForcesChanged

bool GlobalMaster::appForcesChanged

protected

Definition at line 178 of file GlobalMaster.h.

Referenced by changedForces(), clearChanged(), modifyAppliedForces(), modifyForcedAtoms(), modifyGridObjForces(), modifyGroupForces(), and processData().

atomIdBegin

AtomIDList::iterator GlobalMaster::atomIdBegin

protected

Definition at line 149 of file GlobalMaster.h.

Referenced by getAtomIdBegin(), GlobalMaster(), and processData().

atomIdEnd

AtomIDList::iterator GlobalMaster::atomIdEnd

protected

Definition at line 150 of file GlobalMaster.h.

Referenced by getAtomIdEnd(), GlobalMaster(), and processData().

atomPositionBegin

PositionList::iterator GlobalMaster::atomPositionBegin

protected

Definition at line 151 of file GlobalMaster.h.

Referenced by getAtomPositionBegin(), GlobalMaster(), and processData().

fAtoms

AtomIDList GlobalMaster::fAtoms

protected

Definition at line 179 of file GlobalMaster.h.

Referenced by check(), forcedAtoms(), and modifyForcedAtoms().

forceIdBegin

AtomIDList::iterator GlobalMaster::forceIdBegin

protected

Definition at line 169 of file GlobalMaster.h.

Referenced by getForceIdBegin(), GlobalMaster(), and processData().

forceIdEnd

AtomIDList::iterator GlobalMaster::forceIdEnd

protected

Definition at line 170 of file GlobalMaster.h.

Referenced by getForceIdEnd(), GlobalMaster(), and processData().

globalMasterStep

int GlobalMaster::globalMasterStep

Definition at line 56 of file GlobalMaster.h.

gridobjForces

BigRealList GlobalMaster::gridobjForces

protected

Definition at line 188 of file GlobalMaster.h.

Referenced by check(), gridObjForces(), and modifyGridObjForces().

gridObjIndexBegin

IntList::iterator GlobalMaster::gridObjIndexBegin

protected

Definition at line 158 of file GlobalMaster.h.

Referenced by getGridObjIndexBegin(), and processData().

gridObjIndexEnd

IntList::iterator GlobalMaster::gridObjIndexEnd

protected

Definition at line 159 of file GlobalMaster.h.

Referenced by getGridObjIndexEnd(), and processData().

gridObjValueBegin

BigRealList::iterator GlobalMaster::gridObjValueBegin

protected

Definition at line 160 of file GlobalMaster.h.

Referenced by getGridObjValueBegin(), GlobalMaster(), and processData().

gridObjValueEnd

BigRealList::iterator GlobalMaster::gridObjValueEnd

protected

Definition at line 161 of file GlobalMaster.h.

Referenced by getGridObjValueEnd(), GlobalMaster(), and processData().

groupMassBegin

BigRealList::iterator GlobalMaster::groupMassBegin

protected

Definition at line 154 of file GlobalMaster.h.

Referenced by check(), getGroupMassBegin(), GlobalMaster(), and processData().

groupMassEnd

BigRealList::iterator GlobalMaster::groupMassEnd

protected

Definition at line 155 of file GlobalMaster.h.

Referenced by check(), getGroupMassEnd(), GlobalMaster(), and processData().

groupPositionBegin

PositionList::iterator GlobalMaster::groupPositionBegin

protected

Definition at line 152 of file GlobalMaster.h.

Referenced by getGroupPositionBegin(), GlobalMaster(), and processData().

groupPositionEnd

PositionList::iterator GlobalMaster::groupPositionEnd

protected

Definition at line 153 of file GlobalMaster.h.

Referenced by getGroupPositionEnd(), GlobalMaster(), and processData().

groupTotalForceBegin

ForceList::iterator GlobalMaster::groupTotalForceBegin

protected

Definition at line 156 of file GlobalMaster.h.

Referenced by getGroupTotalForceBegin(), and processData().

groupTotalForceEnd

ForceList::iterator GlobalMaster::groupTotalForceEnd

protected

Definition at line 157 of file GlobalMaster.h.

Referenced by getGroupTotalForceEnd(), and processData().

grpForces

ForceList GlobalMaster::grpForces

protected

Definition at line 184 of file GlobalMaster.h.

Referenced by check(), groupForces(), and modifyGroupForces().

lastAtomsForcedBegin

AtomIDList::iterator GlobalMaster::lastAtomsForcedBegin

protected

Definition at line 164 of file GlobalMaster.h.

Referenced by getLastAtomsForcedBegin(), GlobalMaster(), and processData().

lastAtomsForcedEnd

AtomIDList::iterator GlobalMaster::lastAtomsForcedEnd

protected

Definition at line 166 of file GlobalMaster.h.

Referenced by getLastAtomsForcedEnd(), GlobalMaster(), and processData().

lastForcesBegin

ForceList::iterator GlobalMaster::lastForcesBegin

protected

Definition at line 165 of file GlobalMaster.h.

Referenced by getLastForcesBegin(), GlobalMaster(), and processData().

lattice

const Lattice* GlobalMaster::lattice

protected

Definition at line 142 of file GlobalMaster.h.

Referenced by colvarproxy_namd::calculate(), GlobalMaster(), colvarproxy_namd::position_distance(), and setLattice().

old_num_groups_requested

int GlobalMaster::old_num_groups_requested

Definition at line 57 of file GlobalMaster.h.

Referenced by GlobalMaster().

reqAtoms

AtomIDList GlobalMaster::reqAtoms

protected

Definition at line 176 of file GlobalMaster.h.

Referenced by modifyRequestedAtoms(), and requestedAtoms().

reqAtomsChanged

bool GlobalMaster::reqAtomsChanged

protected

Definition at line 175 of file GlobalMaster.h.

Referenced by changedAtoms(), clearChanged(), and modifyRequestedAtoms().

reqGridObjs

IntList GlobalMaster::reqGridObjs

protected

Definition at line 187 of file GlobalMaster.h.

Referenced by check(), modifyRequestedGridObjects(), and requestedGridObjs().

reqGridObjsChanged

bool GlobalMaster::reqGridObjsChanged

protected

Definition at line 186 of file GlobalMaster.h.

Referenced by changedGridObjs(), clearChanged(), and modifyRequestedGridObjects().

reqGroups

ResizeArray<AtomIDList> GlobalMaster::reqGroups

protected

Definition at line 183 of file GlobalMaster.h.

Referenced by modifyRequestedGroups(), and requestedGroups().

reqGroupsChanged

bool GlobalMaster::reqGroupsChanged

protected

Definition at line 182 of file GlobalMaster.h.

Referenced by changedGroups(), clearChanged(), and modifyRequestedGroups().

step

int GlobalMaster::step

Definition at line 55 of file GlobalMaster.h.

Referenced by colvarproxy_namd::calculate(), IMDOutput::gather_coordinates(), and GlobalMaster().

totalForceBegin

ForceList::iterator GlobalMaster::totalForceBegin

protected

Definition at line 171 of file GlobalMaster.h.

Referenced by getTotalForce(), GlobalMaster(), and processData().

totalForceRequested

bool GlobalMaster::totalForceRequested

protected

Definition at line 133 of file GlobalMaster.h.

Referenced by GlobalMaster(), requestedTotalForces(), and requestTotalForce().

---

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

• GlobalMaster.h
• GlobalMaster.C