xmol namespace

Namespaces

namespace algo

namespace detail

namespace future

Backported C++20 features.

namespace geom

Atomic-agnostic geom procedures.

namespace io

namespace predicates

namespace proxy

Proxy references to frame.

namespace trajectory

MD trajectory classes and utilites.

namespace utils

Classes

struct BaseAtom

Storage of atomic data except coords.

struct BaseMolecule

Storage of molecule data.

struct BaseResidue

Storage of residue data.

class DeadFrameAccessError

class Frame

Molecular frame, owns all molecular data.

struct ResidueId

class TorsionAngle

class TorsionAngleFactory

Typedefs

using XYZ = xmol::geom::XYZ

using CoordEigenVector = XYZ::Vector_t

using CoordEigenMatrix = Eigen::Matrix<double, Eigen::Dynamic, 3, Eigen::RowMajor>

using CoordEigenMatrixf = Eigen::Matrix<float, Eigen::Dynamic, 3, Eigen::RowMajor>

using CoordEigenMatrixMap = Eigen::Map<CoordEigenMatrix>

using CoordEigenMatrixMapf = Eigen::Map<CoordEigenMatrixf>

using AtomId = int32_t

using AtomName = xmol::utils::ShortAsciiString<4, false, detail::AtomNameTag>

using ResidueName = xmol::utils::ShortAsciiString<3, false, detail::ResidueNameTag>

using MoleculeName = xmol::utils::ShortAsciiString<1, false, detail::ChainNameTag>

using ResidueInsertionCode = utils::ShortAsciiString<1, false, detail::InsertionCodeTag>

using residueSerial_t = int32_t

using FrameIndex = int32_t

using Index = int

using AtomIndex = Index

using ResidueIndex = Index

using MoleculeIndex = Index

using CoordIndex = Index

using TorsionAngleName = utils::ShortAsciiString<4, true, detail::TorsionAngleNameTag>

Functions

auto to_string(const ResidueId& residueId) -> std::string

auto operator<(const ResidueId& lhs, const residueSerial_t& rhs) -> bool

auto operator>(const ResidueId& lhs, const residueSerial_t& rhs) -> bool

auto operator==(const ResidueId& lhs, const residueSerial_t& rhs) -> bool

auto operator!=(const ResidueId& lhs, const residueSerial_t& rhs) -> bool

auto operator<=(const ResidueId& lhs, const residueSerial_t& rhs) -> bool

auto operator>=(const ResidueId& lhs, const residueSerial_t& rhs) -> bool

auto operator<(const residueSerial_t& lhs, const ResidueId& rhs) -> bool

auto operator>(const residueSerial_t& lhs, const ResidueId& rhs) -> bool

auto operator==(const residueSerial_t& lhs, const ResidueId& rhs) -> bool

auto operator!=(const residueSerial_t& lhs, const ResidueId& rhs) -> bool

auto operator<=(const residueSerial_t& lhs, const ResidueId& rhs) -> bool

auto operator>=(const residueSerial_t& lhs, const ResidueId& rhs) -> bool

Typedef documentation

Function documentation