NAMD
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#include <Output.h>
Public Member Functions | |
Output () | |
~Output () | |
void | energy (int, BigReal *) |
void | coordinate (int, int, Vector *, FloatVector *, Lattice &) |
void | velocity (int, int, Vector *) |
void | force (int, int, Vector *) |
void | replicaDcdOff () |
void | setReplicaDcdIndex (int index) |
void | replicaDcdInit (int index, const char *filename) |
void | recvReplicaDcdInit (ReplicaDcdInitMsg *msg) |
void | recvReplicaDcdData (ReplicaDcdDataMsg *msg) |
Static Public Member Functions | |
static int | coordinateNeeded (int) |
static int | velocityNeeded (int) |
static int | forceNeeded (int) |
Friends | |
class | SimParameters |
void Output::coordinate | ( | int | timestep, |
int | n, | ||
Vector * | coor, | ||
FloatVector * | fcoor, | ||
Lattice & | lattice | ||
) |
Definition at line 277 of file Output.C.
References SimParameters::dcdFrequency, SimParameters::dcdUnitCell, END_OF_RUN, endi(), EVAL_MEASURE, FILE_OUTPUT, SimParameters::firstTimestep, IMDOutput::gather_coordinates(), Node::getScript(), Node::imd, SimParameters::IMDfreq, SimParameters::IMDon, iout, ScriptTcl::measure(), SimParameters::N, Node::Object(), SimParameters::restartFrequency, Node::simParameters, simParams, and wrap_coor().
Referenced by CollectionMaster::disposePositions().
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Definition at line 198 of file Output.C.
References SimParameters::benchTimestep, SimParameters::dcdFrequency, END_OF_RUN, EVAL_MEASURE, FILE_OUTPUT, SimParameters::firstTimestep, SimParameters::IMDfreq, SimParameters::IMDon, Node::Object(), SimParameters::restartFrequency, Node::simParameters, and simParams.
Referenced by Controller::enqueueCollections(), and Sequencer::submitCollections().
Definition at line 486 of file Output.C.
References endi(), SimParameters::firstTimestep, FORCE_OUTPUT, SimParameters::forceDcdFrequency, iout, Node::Object(), Node::simParameters, and simParams.
Referenced by CollectionMaster::disposeForces().
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Definition at line 460 of file Output.C.
References SimParameters::benchTimestep, FORCE_OUTPUT, SimParameters::forceDcdFrequency, Node::Object(), Node::simParameters, and simParams.
Referenced by Controller::enqueueCollections(), and Sequencer::submitCollections().
void Output::recvReplicaDcdData | ( | ReplicaDcdDataMsg * | msg | ) |
Definition at line 700 of file Output.C.
References ReplicaDcdDataMsg::data, DCD_FILEEXISTS, ReplicaDcdDataMsg::dcdIndex, ReplicaDcdDataMsg::DELTA, endi(), iout, NAMD_bug(), NAMD_die(), NAMD_err(), ReplicaDcdDataMsg::NFILE, ReplicaDcdDataMsg::NPRIV, ReplicaDcdDataMsg::NSAVC, ReplicaDcdDataMsg::NSTEP, ReplicaDcdDataMsg::numAtoms, open_dcd_write(), sendReplicaDcdAck(), ReplicaDcdDataMsg::srcPart, ReplicaDcdDataMsg::unitcell, ReplicaDcdDataMsg::with_unitcell, write_dcdheader(), and write_dcdstep().
Referenced by recvReplicaDcdData().
void Output::recvReplicaDcdInit | ( | ReplicaDcdInitMsg * | msg | ) |
Definition at line 689 of file Output.C.
References close_dcd_write(), ReplicaDcdInitMsg::data, ReplicaDcdInitMsg::dcdIndex, endi(), iout, sendReplicaDcdAck(), and ReplicaDcdInitMsg::srcPart.
Referenced by recvReplicaDcdInit().
void Output::replicaDcdInit | ( | int | index, |
const char * | filename | ||
) |
Definition at line 678 of file Output.C.
References ReplicaDcdInitMsg::data, ReplicaDcdInitMsg::dcdIndex, sendReplicaDcdInit(), and ReplicaDcdInitMsg::srcPart.
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void Output::setReplicaDcdIndex | ( | int | index | ) |
Definition at line 396 of file Output.C.
References END_OF_RUN, endi(), FILE_OUTPUT, SimParameters::firstTimestep, SimParameters::forceDcdFrequency, iout, SimParameters::N, Node::Object(), SimParameters::restartFrequency, Node::simParameters, simParams, and SimParameters::velDcdFrequency.
Referenced by CollectionMaster::disposeVelocities().
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Definition at line 365 of file Output.C.
References SimParameters::benchTimestep, END_OF_RUN, FILE_OUTPUT, Node::Object(), SimParameters::restartFrequency, Node::simParameters, simParams, and SimParameters::velDcdFrequency.
Referenced by Controller::enqueueCollections(), and Sequencer::submitCollections().
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