#include <GlobalMasterTest.h>

Inheritance diagram for GlobalMasterTest:

Protected Member Functions
virtual void	calculate ()

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 ()

Additional Inherited Members
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)

Public Attributes inherited from GlobalMaster
int	step

int	old_num_groups_requested

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

Detailed Description

Definition at line 13 of file GlobalMasterTest.h.

Member Function Documentation

void GlobalMasterTest::calculate ( )

protectedvirtual

Reimplemented from GlobalMaster.

Definition at line 15 of file GlobalMasterTest.C.

References ResizeArray< T >::add(), GlobalMaster::appliedForces(), DebugM, GlobalMaster::getAtomIdBegin(), GlobalMaster::getAtomIdEnd(), GlobalMaster::getAtomPositionBegin(), ResizeArray< T >::item(), GlobalMaster::modifyAppliedForces(), GlobalMaster::modifyForcedAtoms(), GlobalMaster::modifyRequestedAtoms(), NAMD_die(), GlobalMaster::requestedAtoms(), ResizeArray< T >::resize(), ResizeArray< T >::size(), Vector::x, Vector::y, and Vector::z.

                                  {
   DebugM(3,"Test calculate called\n");
   if(requestedAtoms().size() != 2) {
     DebugM(3,"putting two atoms into request list");
     modifyRequestedAtoms().resize(0);
     modifyRequestedAtoms().add(0);
     modifyRequestedAtoms().add(1);
     modifyForcedAtoms().add(0);
     
     int s = appliedForces().size();
     modifyAppliedForces().resize(s+1);
     modifyAppliedForces().item(s).x = 2;
     modifyAppliedForces().item(s).y = 0;
     modifyAppliedForces().item(s).z = 0;
     return; // we can't expect to have the rights atoms yet, so go on
   }
 
   const AtomID *atomID_ptr = getAtomIdBegin();
   const AtomID *atomID_end = getAtomIdEnd();
   const Position *position_ptr = getAtomPositionBegin();
   
   if(atomID_end - atomID_ptr != 2) {
     DebugM(3,"found " << atomID_end - atomID_ptr << " atoms\n");
     NAMD_die("Wrong number of atoms.");
   }
 
   while(atomID_ptr != atomID_end) {
     DebugM(2,"Atom " << *atomID_ptr << " is at "
            << position_ptr->x << " " << position_ptr->y << " "
            << position_ptr->z << "\n");
     position_ptr ++;
     atomID_ptr ++;
   }
 }

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

Protected Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation