#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 ()

void	addReductionEnergy (int reductionTag, BigReal energy)

SubmitReduction *	getCurrentReduction ()

void	submitReduction ()

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

SubmitReduction *	reductionGpuResident

SubmitReduction *	reduction

Additional Inherited Members
Public Attributes inherited from GlobalMaster
int	step

int	globalMasterStep

int	old_num_groups_requested

Detailed Description

Definition at line 19 of file GlobalMasterMisc.h.

Constructor & Destructor Documentation

◆ GlobalMasterMisc()

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::~GlobalMasterMisc ( )

virtual

Definition at line 26 of file GlobalMasterMisc.C.

                                     {
   ;
 }

Member Function Documentation

◆ easy_calc()

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());
 }

◆ easy_init()

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

◆ firstTime

bool GlobalMasterMisc::firstTime

protected

Definition at line 29 of file GlobalMasterMisc.h.

Referenced by easy_calc(), and easy_init().

◆ originalPosition

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:

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members