OEValidateDesignUnit

Attention

This API is currently available in C++ and Python.

class class OESPRUCE_API OEValidateDesignUnit

This class performs a structural check after running Spruce preparation.

It looks for:

• Partial side chains

• Partial charges

• Implicit hydrogens

• Incorrect terminal residues

• Heavy atom overlap

• Broken chains

OEDesignUnitIssueCodes shows the type of issue codes.

Code Example

• Validate Structure of the Design Unit

Constructors

OEValidateDesignUnit();
OEValidateDesignUnit(const OEValidateDesignUnit& rhs);

Default and copy constructors for the OEValidateDesignUnit class.

operator=

OEValidateDesignUnit& operator=(const OEValidateDesignUnit& rhs);

Assignment operator.

Validate

unsigned Validate(OEBio::OEDesignUnit& du);

Returns a code which indicates the issues that are detected for this structure.

GetMessages

std::string GetMessages(const unsigned errorTypes = OEDesignUnitIssueCodes::ALL);

Returns the error message according to the provided error code.

GetAtoms

std::vector<OEChem::OEResidue> GetProblematicResidues(const unsigned errorTypes = OEDesignUnitIssueCodes::ALL);

Returns the problematic residues that have the issues indicated by the input error code.