Procedures

Establish a mapping between unique atom types and species

Implements the cross/vector product between two 3D vectors

Extract dirname from path

Calculates eigenvalues based on the trigonometric solution of A = pB + qI

Calculates eigenvector using an analytical method based on vector cross

test if pathname already exists

A fatal error is encountered

Obtain the command line argument at a given index

Get chemical identity

Getter function to retrieve mctc-lib version

Retrieve reader for corresponding file type

Obtain the value of an environment variable

Create new IO error

Create new IO error

Try to determine if we run on Unix and probably can rely on POSIX compliance

Try to determine if we run on Windows and don’t have POSIX compliance around

Construct path by joining strings with os file separator

Determinant of 3×3 matrix

Performs a direct calculation of the inverse of a 3×3 matrix.

Constructor for structure representations

Register a new testsuite

Register a new unit test

Convenience function to read a line and update associated descriptors

Advance pointer to next text token

Convert atomic number to element symbol

Convert atomic number to element symbol

Overloaded resize interface

Driver for selective testing

Driver for testsuite

Select a test suite from all available suites

Select a unit test from all available tests

Convert element symbol to atomic number

Convert atomic number to element symbol

Convert element symbol to atomic number

Represent an integer as character sequence.

Convert atomic number to element symbol