Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Qmmm::QmmmData Struct Reference
Collaboration diagram for Scine::Qmmm::QmmmData:
Collaboration graph

Public Attributes

std::vector< ForcesCollection > forces
 Container for the atomic forces calculated with each QM/MM model.
 
std::vector< double > symmetryScores
 Container for the symmetry scores for each QM/MM model.
 
std::vector< int > linkAtomNumbers
 Container for the number of link atoms for each QM/MM model.
 
int nRef = 0
 Number of reference calculations. The last nRef data points in the objects above correspond to these.
 
The documentation for this struct was generated from the following file: