NAMD
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#include <GlobalMaster.h>
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int | step |
int | globalMasterStep |
int | old_num_groups_requested |
Definition at line 31 of file GlobalMaster.h.
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Definition at line 120 of file GlobalMaster.C.
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Definition at line 88 of file GlobalMaster.C.
References atomIdBegin, atomIdEnd, atomPositionBegin, clearChanged(), SimParameters::CUDASOAintegrateMode, forceIdBegin, forceIdEnd, gridObjValueBegin, gridObjValueEnd, groupMassBegin, groupMassEnd, groupPositionBegin, groupPositionEnd, lastAtomsForcedBegin, lastAtomsForcedEnd, lastForcesBegin, lattice, Node::Object(), ReductionMgr::Object(), old_num_groups_requested, REDUCTIONS_BASIC, REDUCTIONS_GPURESIDENT, Node::simParameters, step, totalForceBegin, totalForceRequested, and ReductionMgr::willSubmit().
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Definition at line 142 of file GlobalMaster.C.
References getCurrentReduction(), and SubmitReduction::item().
Referenced by colvarproxy_namd::add_energy().
const ForceList & GlobalMaster::appliedForces | ( | ) |
Definition at line 177 of file GlobalMaster.C.
References appForces.
Referenced by GlobalMasterTest::calculate().
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Reimplemented in colvarproxy_namd, GlobalMasterIMD, GlobalMasterTcl, and GlobalMasterTest.
Definition at line 84 of file GlobalMaster.C.
References NAMD_die().
Referenced by processData().
bool GlobalMaster::changedAtoms | ( | ) |
bool GlobalMaster::changedForces | ( | ) |
bool GlobalMaster::changedGridObjs | ( | ) |
bool GlobalMaster::changedGroups | ( | ) |
void GlobalMaster::check | ( | ) | const |
Definition at line 67 of file GlobalMaster.C.
References appForces, fAtoms, gridobjForces, groupMassBegin, groupMassEnd, grpForces, NAMD_die(), reqGridObjs, and ResizeArray< Elem >::size().
Referenced by processData().
void GlobalMaster::clearChanged | ( | ) |
Definition at line 77 of file GlobalMaster.C.
References appForcesChanged, reqAtomsChanged, reqGridObjsChanged, and reqGroupsChanged.
Referenced by GlobalMaster().
const AtomIDList & GlobalMaster::forcedAtoms | ( | ) |
Definition at line 173 of file GlobalMaster.C.
References fAtoms.
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Definition at line 230 of file GlobalMaster.C.
References atomIdBegin.
Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().
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Definition at line 234 of file GlobalMaster.C.
References atomIdEnd.
Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().
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Definition at line 238 of file GlobalMaster.C.
References atomPositionBegin.
Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().
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Definition at line 127 of file GlobalMaster.C.
References SimParameters::CUDASOAintegrate, Node::Object(), and Node::simParameters.
Referenced by addReductionEnergy(), and submitReduction().
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Definition at line 295 of file GlobalMaster.C.
References forceIdBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 300 of file GlobalMaster.C.
References forceIdEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 258 of file GlobalMaster.C.
References gridObjIndexBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 262 of file GlobalMaster.C.
References gridObjIndexEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 266 of file GlobalMaster.C.
References gridObjValueBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 270 of file GlobalMaster.C.
References gridObjValueEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 274 of file GlobalMaster.C.
References groupMassBegin.
Referenced by GlobalMasterTcl::calculate().
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Definition at line 279 of file GlobalMaster.C.
References groupMassEnd.
Referenced by GlobalMasterTcl::calculate().
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Definition at line 242 of file GlobalMaster.C.
References groupPositionBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 246 of file GlobalMaster.C.
References groupPositionEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 250 of file GlobalMaster.C.
References groupTotalForceBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 254 of file GlobalMaster.C.
References groupTotalForceEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 283 of file GlobalMaster.C.
References lastAtomsForcedBegin.
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Definition at line 287 of file GlobalMaster.C.
References lastAtomsForcedEnd.
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Definition at line 305 of file GlobalMaster.C.
References totalForceBegin.
Referenced by colvarproxy_namd::calculate().
const BigRealList & GlobalMaster::gridObjForces | ( | ) |
const ForceList & GlobalMaster::groupForces | ( | ) |
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Definition at line 202 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().
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Definition at line 197 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().
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Definition at line 219 of file GlobalMaster.C.
References appForcesChanged, and gridobjForces.
Referenced by colvarproxy_namd::calculate(), colvarproxy_namd::reset(), and colvarproxy_namd::setup().
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Definition at line 207 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().
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Definition at line 167 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().
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Definition at line 213 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().
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Definition at line 224 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().
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 | ||
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Definition at line 19 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, submitReduction(), and totalForceBegin.
const AtomIDList & GlobalMaster::requestedAtoms | ( | ) |
Definition at line 163 of file GlobalMaster.C.
References reqAtoms.
Referenced by GlobalMasterTest::calculate().
const IntList & GlobalMaster::requestedGridObjs | ( | ) |
Definition at line 193 of file GlobalMaster.C.
References reqGridObjs.
Referenced by colvarproxy_namd::calculate().
const ResizeArray< AtomIDList > & GlobalMaster::requestedGroups | ( | ) |
Definition at line 189 of file GlobalMaster.C.
References reqGroups.
Referenced by colvarproxy_namd::calculate(), GlobalMasterIMD::GlobalMasterIMD(), GlobalMasterSMD::GlobalMasterSMD(), and GlobalMasterTcl::GlobalMasterTcl().
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Definition at line 135 of file GlobalMaster.h.
References totalForceRequested.
Referenced by colvarproxy_namd::colvarproxy_namd(), colvarproxy_namd::request_total_force(), and colvarproxy_namd::reset().
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Definition at line 79 of file GlobalMaster.h.
References lattice.
Referenced by GlobalMasterServer::addClient().
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Definition at line 137 of file GlobalMaster.C.
References getCurrentReduction(), and SubmitReduction::submit().
Referenced by processData().
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Definition at line 185 of file GlobalMaster.h.
Referenced by appliedForces(), check(), and modifyAppliedForces().
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Definition at line 183 of file GlobalMaster.h.
Referenced by changedForces(), clearChanged(), modifyAppliedForces(), modifyForcedAtoms(), modifyGridObjForces(), modifyGroupForces(), and processData().
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Definition at line 154 of file GlobalMaster.h.
Referenced by getAtomIdBegin(), GlobalMaster(), and processData().
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Definition at line 155 of file GlobalMaster.h.
Referenced by getAtomIdEnd(), GlobalMaster(), and processData().
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Definition at line 156 of file GlobalMaster.h.
Referenced by getAtomPositionBegin(), GlobalMaster(), and processData().
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Definition at line 184 of file GlobalMaster.h.
Referenced by check(), forcedAtoms(), and modifyForcedAtoms().
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Definition at line 174 of file GlobalMaster.h.
Referenced by getForceIdBegin(), GlobalMaster(), and processData().
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Definition at line 175 of file GlobalMaster.h.
Referenced by getForceIdEnd(), GlobalMaster(), and processData().
int GlobalMaster::globalMasterStep |
Definition at line 57 of file GlobalMaster.h.
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Definition at line 193 of file GlobalMaster.h.
Referenced by check(), gridObjForces(), and modifyGridObjForces().
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Definition at line 163 of file GlobalMaster.h.
Referenced by getGridObjIndexBegin(), and processData().
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Definition at line 164 of file GlobalMaster.h.
Referenced by getGridObjIndexEnd(), and processData().
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Definition at line 165 of file GlobalMaster.h.
Referenced by getGridObjValueBegin(), GlobalMaster(), and processData().
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Definition at line 166 of file GlobalMaster.h.
Referenced by getGridObjValueEnd(), GlobalMaster(), and processData().
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Definition at line 159 of file GlobalMaster.h.
Referenced by check(), getGroupMassBegin(), GlobalMaster(), and processData().
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Definition at line 160 of file GlobalMaster.h.
Referenced by check(), getGroupMassEnd(), GlobalMaster(), and processData().
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Definition at line 157 of file GlobalMaster.h.
Referenced by getGroupPositionBegin(), GlobalMaster(), and processData().
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Definition at line 158 of file GlobalMaster.h.
Referenced by getGroupPositionEnd(), GlobalMaster(), and processData().
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Definition at line 161 of file GlobalMaster.h.
Referenced by getGroupTotalForceBegin(), and processData().
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Definition at line 162 of file GlobalMaster.h.
Referenced by getGroupTotalForceEnd(), and processData().
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Definition at line 189 of file GlobalMaster.h.
Referenced by check(), groupForces(), and modifyGroupForces().
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Definition at line 169 of file GlobalMaster.h.
Referenced by getLastAtomsForcedBegin(), GlobalMaster(), and processData().
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Definition at line 171 of file GlobalMaster.h.
Referenced by getLastAtomsForcedEnd(), GlobalMaster(), and processData().
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Definition at line 170 of file GlobalMaster.h.
Referenced by getLastForcesBegin(), GlobalMaster(), and processData().
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Definition at line 147 of file GlobalMaster.h.
Referenced by colvarproxy_namd::calculate(), GlobalMaster(), colvarproxy_namd::position_distance(), and setLattice().
int GlobalMaster::old_num_groups_requested |
Definition at line 58 of file GlobalMaster.h.
Referenced by GlobalMaster().
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Definition at line 181 of file GlobalMaster.h.
Referenced by modifyRequestedAtoms(), and requestedAtoms().
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Definition at line 180 of file GlobalMaster.h.
Referenced by changedAtoms(), clearChanged(), and modifyRequestedAtoms().
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Definition at line 192 of file GlobalMaster.h.
Referenced by check(), modifyRequestedGridObjects(), and requestedGridObjs().
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Definition at line 191 of file GlobalMaster.h.
Referenced by changedGridObjs(), clearChanged(), and modifyRequestedGridObjects().
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Definition at line 188 of file GlobalMaster.h.
Referenced by modifyRequestedGroups(), and requestedGroups().
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Definition at line 187 of file GlobalMaster.h.
Referenced by changedGroups(), clearChanged(), and modifyRequestedGroups().
int GlobalMaster::step |
Definition at line 56 of file GlobalMaster.h.
Referenced by colvarproxy_namd::calculate(), IMDOutput::gather_coordinates(), IMDOutput::gather_forces(), IMDOutput::gather_velocities(), colvarproxy_namd::get_alch_lambda(), and GlobalMaster().
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Definition at line 176 of file GlobalMaster.h.
Referenced by getTotalForce(), GlobalMaster(), and processData().
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Definition at line 134 of file GlobalMaster.h.
Referenced by GlobalMaster(), requestedTotalForces(), and requestTotalForce().