OEMCMolType

The OEMCMolType namespace encodes symbolic constants representing specific OEMCMolBase class implementation types.

See also

This namespace contains the following constants:

Cartesian

The same as OEMCMolType::FloatCartesian and OEMCMolType::OEDefault. The default OEMol implementation. Conformer coordinates are stored in 32-bit float precision representation.

DoubleCartesian

Conformer coordinates will be stored in 64-bit double precision. Useful by applications requiring a higher degree of precision, like numerical optimization or quantum mechanics. Writing out molecules of this type to OEFormat::XYZ or OEFormat::OEB file formats will maintain this level of precision. Even rotor-offset-compressed OEB files can maintain precision to the 15th decimal place when using a DoubleCartesian OEMol.

FloatCartesian

The same as OEMCMolType::Cartesian and OEMCMolType::OEDefault. The default OEMol implementation. Conformer coordinates are stored in 32-bit float precision representation.

HalfFloatCartesian

Conformer coordinates will be stored in 16-bit OEHalfFloat precision defined by the IEEE 754-2008 standard. Useful for applications that need to conserve memory or file size. Writing out molecules of this type to OEFormat::OEB will only preserve 4 decimal places of precision in conformer coordinates. Rotor-offset-compressed OEB files will only preserve up to the 2nd decimal place for conformer coordinates.

LongDoubleCartesian

Conformer coordinates will be stored in long double precision. long double precision is implementation defined, only defined to be greater than or equal to 64-bits. Writing out molecules of this type to OEFormat::OEB first convert to double precision and only 64-bits of precision will be preserved.

OEDBMCMol

An implementation of OEMCMolBase designed to have a very small memory footprint when compressed using the OEMolBase::Compress method. Compressed molecules are very fragile, the only operations that are valid is destruction, OEMolBase::Clear, and OEMolBase::UnCompress. Using any other method is undefined. Users should uncompress the molecule before working with it.

OEDefault

The same as OEMCMolType::Cartesian and OEMCMolType::FloatCartesian. The default OEMol implementation. Conformer coordinates are stored in 32-bit float precision representation.

Undefined

Used to signal errors and undefined behavior.

MaxType

How many unique numerical constants are in this namespace.