namespace rgpot::types::adapt::capnp¶

Overview¶

namespace capnp {
 
// global functions
 
AtomMatrix convertPositionsFromCapnp(const ::capnp::List<double>::Reader& capnpPos, size_t numAtoms);
std::vector<int> convertAtomNumbersFromCapnp(const ::capnp::List<int>::Reader& capnpAtmnrs);
std::array<std::array<double, 3>, 3> convertBoxMatrixFromCapnp(const ::capnp::List<double>::Reader& capnpBox);
void populatePositionsToCapnp(::capnp::List<double>::Builder& capnpPos, const AtomMatrix& positions);
void populateForcesToCapnp(::capnp::List<double>::Builder& capnpForces, const AtomMatrix& forces);
void populateAtomNumbersToCapnp(::capnp::List<int>::Builder& capnpAtmnrs, const std::vector<int>& atomNumbers);
void populateBoxMatrixToCapnp(::capnp::List<double>::Builder& capnpBox, const std::array<std::array<double, 3>, 3>& boxMatrix);
 
} // namespace capnp

Detailed Documentation¶

Global Functions¶

AtomMatrix convertPositionsFromCapnp(const ::capnp::List<double>::Reader& capnpPos, size_t numAtoms)

Converts Cap’n Proto position list to an AtomMatrix.

Parameters:

capnpPos	The reader for the position list.
numAtoms	The number of atoms in the system.

Returns:

An AtomMatrix containing the positions.

std::vector<int> convertAtomNumbersFromCapnp(const ::capnp::List<int>::Reader& capnpAtmnrs)

Converts Cap’n Proto atomic number list to an STL vector.

Parameters:

capnpAtmnrs

The reader for the atomic numbers list.

Returns:

A std::vector<int> containing the atomic numbers.

std::array<std::array<double, 3>, 3> convertBoxMatrixFromCapnp(const ::capnp::List<double>::Reader& capnpBox)

Converts Cap’n Proto box list to a native 3x3 array.

Parameters:

capnpBox

The reader for the box matrix list.

Returns:

A nested std::array of doubles representing the cell.

void populatePositionsToCapnp(::capnp::List<double>::Builder& capnpPos, const AtomMatrix& positions)

Serializes an AtomMatrix of positions to a Cap’n Proto builder.

Parameters:

capnpPos	The builder for the position list.
positions	The source `AtomMatrix`.

Returns:

Void.

void populateForcesToCapnp(::capnp::List<double>::Builder& capnpForces, const AtomMatrix& forces)

Serializes an AtomMatrix of forces to a Cap’n Proto builder.

Parameters:

capnpForces	The builder for the force list.
forces	The source `AtomMatrix`.

Returns:

Void.

void populateAtomNumbersToCapnp(::capnp::List<int>::Builder& capnpAtmnrs, const std::vector<int>& atomNumbers)

Serializes an STL vector of atomic numbers to a Cap’n Proto builder.

Parameters:

capnpAtmnrs	The builder for the atomic numbers list.
atomNumbers	The source `std::vector`.

Returns:

Void.

void populateBoxMatrixToCapnp(::capnp::List<double>::Builder& capnpBox, const std::array<std::array<double, 3>, 3>& boxMatrix)

Serializes a native 3x3 box matrix to a Cap’n Proto builder.

Parameters:

capnpBox	The builder for the box matrix list.
boxMatrix	The source nested `std::array`.

Returns:

Void.