Class Scine::Utils::StructuralCompletion

class StructuralCompletion

Contains function to generate positions from other positions.

F.i. to be applied to add hydrogen atoms to a carbon chain.

Public Functions

StructuralCompletion()

Static functions only.

Public Static Functions

static void generate3TetrahedronCornersFrom1Other(const Eigen::Vector3d &v1, Eigen::Vector3d &v2, Eigen::Vector3d &v3, Eigen::Vector3d &v4)

Generates three missing position in a tetrahedron.

Given a normalized vector v1 showing from the center of a tetrahedron to one of its corners, calculates three other normalized vectors to three other possible corners. Application example: -C -> -CH3.

Parameters

  • v1: A vector connecting the center and a known corner.

  • v2: A vector to be populated, then connecting the center and a corner.

  • v3: A vector to be populated, then connecting the center and a corner.

  • v4: A vector to be populated, then connecting the center and a corner.

static void generate2TetrahedronCornersFrom2Others(const Eigen::Vector3d &v1, const Eigen::Vector3d &v2, Eigen::Vector3d &v3, Eigen::Vector3d &v4)

Generates two missing position in a tetrahedron.

Given two normalized vectors v1 and v2, calculates two other normalized vectors in order to generate a tetrahedron (as well as possible). Does not work if v1 and v2 are collinear. Application example: -C- -> -CH2-.

Parameters

  • v1: A vector connecting the center and a known corner.

  • v2: A vector connecting the center and a known corner.

  • v3: A vector to be populated, then connecting the center and a corner.

  • v4: A vector to be populated, then connecting the center and a corner.

static void generate1TetrahedronCornerFrom3Others(const Eigen::Vector3d &v1, const Eigen::Vector3d &v2, const Eigen::Vector3d &v3, Eigen::Vector3d &v4)

Generates one missing position in a tetrahedron.

Given three normalized vectors, calculates another normalized vector in order to generate a tetrahedron (as well as possible). Does not work if v1, v2 and v3 are in the same plane. Application example: -C-R2 -> -CH-R2.

Parameters

  • v1: A vector connecting the center and a known corner.

  • v2: A vector connecting the center and a known corner.

  • v3: A vector connecting the center and a known corner.

  • v4: A vector to be populated, then connecting the center and a corner.

static void generate2TriangleCornersFrom1Other(const Eigen::Vector3d &v1, Eigen::Vector3d &v2, Eigen::Vector3d &v3)

Generates two missing position in a triangle.

Given a normalized vector v1 showing from the center of a triangle to one of its corners, calculates two other normalized vectors to two other possible corners. Application example: -C -> -CH2.

Parameters

  • v1: A vector connecting the center and a known corner.

  • v2: A vector to be populated, then connecting the center and a corner.

  • v3: A vector to be populated, then connecting the center and a corner.

static void generate1TriangleCornerFrom2Others(const Eigen::Vector3d &v1, const Eigen::Vector3d &v2, Eigen::Vector3d &v3)

Generates a missing position in a triangle.

Given two normalized vectors, calculates another normalized vector in order to generate a triangle (as well as possible). Does not work if v1 and v2 are collinear. Application example: -C- -> -CH-.

Parameters

  • v1: A vector connecting the center and a known corner.

  • v2: A vector connecting the center and a known corner.

  • v3: A vector to be populated, then connecting the center and a corner.

Public Static Attributes

constexpr double tetrahedronAngle = 109.4712 * Constants::rad_per_degree

The standard tetrahedral angel in rad.