gmx::H5mdParticleBlockBuilder Class Reference

#include <gromacs/fileio/h5md/h5md_particleblock.h>

Description

Builder class for H5mdParticleBlock objects.

Asserts that all added data sets are consistent with our expectation for trajectory data. Trajectory data sets must have a 1-dimensional frame dimension (i.e. each frame has shape real[numParticles][3]) and created for the same number of particles. Adding a H5mdTimeDataBlock which has inconsistent frame dimensions and number of particles results in a throw.

If no data sets are added, the constructed H5mdParticleBlock will have numParticles() = 0. In this case no data sets are managed.

Public Member Functions
	H5mdParticleBlockBuilder ()=default
	Construct a new builder.
H5mdParticleBlockBuilder &	setBox (H5mdFrameDataSet< real > &&box)
	Assign a per-frame box data set. More...
H5mdParticleBlockBuilder &	setPosition (H5mdTimeDataBlock< RVec > &&position)
	Assign a position data set. More...
H5mdParticleBlockBuilder &	setVelocity (H5mdTimeDataBlock< RVec > &&velocity)
	Assign a velocity data set. More...
H5mdParticleBlockBuilder &	setForce (H5mdTimeDataBlock< RVec > &&force)
	Assign a force data set. More...
H5mdParticleBlock	build ()
	Build and return the H5mdParticleBlock.

Member Function Documentation

H5mdParticleBlockBuilder & gmx::H5mdParticleBlockBuilder::setBox

(

H5mdFrameDataSet< real > &&

box

)

Assign a per-frame box data set.

Exceptions

gmx::FileIOError

if the data set frame dimensions are not { 3, 3 }.

H5mdParticleBlockBuilder & gmx::H5mdParticleBlockBuilder::setForce

(

H5mdTimeDataBlock< RVec > &&

force

)

Assign a force data set.

Exceptions

gmx::FileIOError

if the value frame dimensions are not 1-dimensional or do not exactly match the frame dimensions of other already added data sets.

H5mdParticleBlockBuilder & gmx::H5mdParticleBlockBuilder::setPosition

(

H5mdTimeDataBlock< RVec > &&

position

)

Assign a position data set.

Exceptions

gmx::FileIOError

if the value frame dimensions are not 1-dimensional or do not exactly match the frame dimensions of other already added data sets.

H5mdParticleBlockBuilder & gmx::H5mdParticleBlockBuilder::setVelocity

(

H5mdTimeDataBlock< RVec > &&

velocity

)

Assign a velocity data set.

Exceptions

gmx::FileIOError

if the value frame dimensions are not 1-dimensional or do not exactly match the frame dimensions of other already added data sets.

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

• src/gromacs/fileio/h5md/h5md_particleblock.h
• src/gromacs/fileio/h5md/h5md_particleblock.cpp