NAMD
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#include <GlobalMaster.h>
Public Attributes | |
int | step |
int | old_num_groups_requested |
Definition at line 30 of file GlobalMaster.h.
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Definition at line 73 of file GlobalMaster.h.
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Definition at line 84 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.
const ForceList & GlobalMaster::appliedForces | ( | ) |
Definition at line 137 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 80 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 63 of file GlobalMaster.C.
References appForces, fAtoms, gridobjForces, groupMassBegin, groupMassEnd, grpForces, NAMD_die(), reqGridObjs, and ResizeArray< T >::size().
Referenced by processData().
void GlobalMaster::clearChanged | ( | ) |
Definition at line 73 of file GlobalMaster.C.
References appForcesChanged, reqAtomsChanged, reqGridObjsChanged, and reqGroupsChanged.
Referenced by GlobalMaster().
const AtomIDList & GlobalMaster::forcedAtoms | ( | ) |
Definition at line 133 of file GlobalMaster.C.
References fAtoms.
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Definition at line 190 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 194 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 198 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 255 of file GlobalMaster.C.
References forceIdBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 260 of file GlobalMaster.C.
References forceIdEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 218 of file GlobalMaster.C.
References gridObjIndexBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 222 of file GlobalMaster.C.
References gridObjIndexEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 226 of file GlobalMaster.C.
References gridObjValueBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 230 of file GlobalMaster.C.
References gridObjValueEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 234 of file GlobalMaster.C.
References groupMassBegin.
Referenced by GlobalMasterTcl::calculate().
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Definition at line 239 of file GlobalMaster.C.
References groupMassEnd.
Referenced by GlobalMasterTcl::calculate().
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Definition at line 202 of file GlobalMaster.C.
References groupPositionBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 206 of file GlobalMaster.C.
References groupPositionEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 210 of file GlobalMaster.C.
References groupTotalForceBegin.
Referenced by colvarproxy_namd::calculate().
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Definition at line 214 of file GlobalMaster.C.
References groupTotalForceEnd.
Referenced by colvarproxy_namd::calculate().
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Definition at line 243 of file GlobalMaster.C.
References lastAtomsForcedBegin.
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Definition at line 247 of file GlobalMaster.C.
References lastAtomsForcedEnd.
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Definition at line 265 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 162 of file GlobalMaster.C.
References appForces, and appForcesChanged.
Referenced by GlobalMasterEasy::addForce(), GlobalMasterFreeEnergy::addForce(), GlobalMasterTest::calculate(), GlobalMasterTcl::calculate(), GlobalMasterIMD::calculate(), and colvarproxy_namd::calculate().
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Definition at line 157 of file GlobalMaster.C.
References appForcesChanged, and fAtoms.
Referenced by GlobalMasterEasy::addForce(), GlobalMasterFreeEnergy::addForce(), GlobalMasterTest::calculate(), GlobalMasterTcl::calculate(), GlobalMasterIMD::calculate(), and colvarproxy_namd::calculate().
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Definition at line 179 of file GlobalMaster.C.
References appForcesChanged, and gridobjForces.
Referenced by colvarproxy_namd::calculate(), and colvarproxy_namd::setup().
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Definition at line 167 of file GlobalMaster.C.
References appForcesChanged, and grpForces.
Referenced by GlobalMasterTcl::calculate(), GlobalMasterIMD::calculate(), colvarproxy_namd::calculate(), and colvarproxy_namd::init_atom_group().
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Definition at line 127 of file GlobalMaster.C.
References DebugM, endi(), reqAtoms, and reqAtomsChanged.
Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::init_atom(), GlobalMasterEasy::requestAtom(), GlobalMasterFreeEnergy::requestAtom(), and colvarproxy_namd::reset().
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Definition at line 173 of file GlobalMaster.C.
References DebugM, endi(), reqGridObjs, and reqGridObjsChanged.
Referenced by colvarproxy_namd::init_volmap(), and colvarproxy_namd::reset().
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Definition at line 184 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 | ||
) |
Definition at line 16 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.
const AtomIDList & GlobalMaster::requestedAtoms | ( | ) |
Definition at line 123 of file GlobalMaster.C.
References reqAtoms.
Referenced by GlobalMasterTest::calculate().
const IntList & GlobalMaster::requestedGridObjs | ( | ) |
Definition at line 153 of file GlobalMaster.C.
References reqGridObjs.
Referenced by colvarproxy_namd::calculate().
const ResizeArray< AtomIDList > & GlobalMaster::requestedGroups | ( | ) |
Definition at line 149 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 133 of file GlobalMaster.h.
References totalForceRequested.
Referenced by colvarproxy_namd::colvarproxy_namd(), and colvarproxy_namd::request_total_force().
Definition at line 77 of file GlobalMaster.h.
References lattice.
Referenced by GlobalMasterServer::addClient().
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Definition at line 179 of file GlobalMaster.h.
Referenced by appliedForces(), check(), and modifyAppliedForces().
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Definition at line 177 of file GlobalMaster.h.
Referenced by changedForces(), clearChanged(), modifyAppliedForces(), modifyForcedAtoms(), modifyGridObjForces(), modifyGroupForces(), and processData().
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Definition at line 148 of file GlobalMaster.h.
Referenced by getAtomIdBegin(), GlobalMaster(), and processData().
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Definition at line 149 of file GlobalMaster.h.
Referenced by getAtomIdEnd(), GlobalMaster(), and processData().
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Definition at line 150 of file GlobalMaster.h.
Referenced by getAtomPositionBegin(), GlobalMaster(), and processData().
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Definition at line 178 of file GlobalMaster.h.
Referenced by check(), forcedAtoms(), and modifyForcedAtoms().
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Definition at line 168 of file GlobalMaster.h.
Referenced by getForceIdBegin(), GlobalMaster(), and processData().
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Definition at line 169 of file GlobalMaster.h.
Referenced by getForceIdEnd(), GlobalMaster(), and processData().
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Definition at line 187 of file GlobalMaster.h.
Referenced by check(), gridObjForces(), and modifyGridObjForces().
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Definition at line 157 of file GlobalMaster.h.
Referenced by getGridObjIndexBegin(), and processData().
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Definition at line 158 of file GlobalMaster.h.
Referenced by getGridObjIndexEnd(), and processData().
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Definition at line 159 of file GlobalMaster.h.
Referenced by getGridObjValueBegin(), GlobalMaster(), and processData().
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Definition at line 160 of file GlobalMaster.h.
Referenced by getGridObjValueEnd(), GlobalMaster(), and processData().
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Definition at line 153 of file GlobalMaster.h.
Referenced by check(), getGroupMassBegin(), GlobalMaster(), and processData().
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Definition at line 154 of file GlobalMaster.h.
Referenced by check(), getGroupMassEnd(), GlobalMaster(), and processData().
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Definition at line 151 of file GlobalMaster.h.
Referenced by getGroupPositionBegin(), GlobalMaster(), and processData().
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Definition at line 152 of file GlobalMaster.h.
Referenced by getGroupPositionEnd(), GlobalMaster(), and processData().
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Definition at line 155 of file GlobalMaster.h.
Referenced by getGroupTotalForceBegin(), and processData().
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Definition at line 156 of file GlobalMaster.h.
Referenced by getGroupTotalForceEnd(), and processData().
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Definition at line 183 of file GlobalMaster.h.
Referenced by check(), groupForces(), and modifyGroupForces().
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Definition at line 163 of file GlobalMaster.h.
Referenced by getLastAtomsForcedBegin(), GlobalMaster(), and processData().
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Definition at line 165 of file GlobalMaster.h.
Referenced by getLastAtomsForcedEnd(), GlobalMaster(), and processData().
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Definition at line 164 of file GlobalMaster.h.
Referenced by getLastForcesBegin(), GlobalMaster(), and processData().
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Definition at line 141 of file GlobalMaster.h.
Referenced by colvarproxy_namd::calculate(), GlobalMaster(), colvarproxy_namd::position_distance(), setLattice(), Sequencer::submitHalfstep(), and Sequencer::submitReductions().
int GlobalMaster::old_num_groups_requested |
Definition at line 56 of file GlobalMaster.h.
Referenced by GlobalMaster().
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Definition at line 175 of file GlobalMaster.h.
Referenced by modifyRequestedAtoms(), and requestedAtoms().
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Definition at line 174 of file GlobalMaster.h.
Referenced by changedAtoms(), clearChanged(), and modifyRequestedAtoms().
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Definition at line 186 of file GlobalMaster.h.
Referenced by check(), modifyRequestedGridObjects(), and requestedGridObjs().
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Definition at line 185 of file GlobalMaster.h.
Referenced by changedGridObjs(), clearChanged(), and modifyRequestedGridObjects().
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Definition at line 182 of file GlobalMaster.h.
Referenced by modifyRequestedGroups(), and requestedGroups().
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Definition at line 181 of file GlobalMaster.h.
Referenced by changedGroups(), clearChanged(), and modifyRequestedGroups().
int GlobalMaster::step |
Definition at line 55 of file GlobalMaster.h.
Referenced by colvarproxy_namd::calculate(), IMDOutput::gather_coordinates(), GlobalMaster(), Sequencer::integrate(), and Sequencer::minimize().
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Definition at line 170 of file GlobalMaster.h.
Referenced by getTotalForce(), GlobalMaster(), and processData().
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Definition at line 132 of file GlobalMaster.h.
Referenced by GlobalMaster(), requestedTotalForces(), and requestTotalForce().