votca 2024.2-dev
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Public Member Functions | Private Member Functions | Static Private Member Functions | Private Attributes | List of all members
votca::xtp::JobTopology Class Reference

#include <jobtopology.h>

Collaboration diagram for votca::xtp::JobTopology:
Collaboration graph
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Public Member Functions

 JobTopology (Job &job, Logger &log, std::string workdir)
 
void BuildRegions (const Topology &top, std::pair< std::string, tools::Property > options)
 
void WriteToHdf5 (std::string filename) const
 
void ReadFromHdf5 (std::string filename)
 
void WriteToPdb (std::string filename) const
 
std::vector< std::unique_ptr< Region > >::iterator begin ()
 
std::vector< std::unique_ptr< Region > >::iterator end ()
 
const std::vector< std::unique_ptr< Region > > & Regions () const
 
std::vector< std::unique_ptr< Region > > & Regions ()
 
Index size () const
 
std::vector< std::unique_ptr< Region > >::const_iterator begin () const
 
std::vector< std::unique_ptr< Region > >::const_iterator end () const
 

Private Member Functions

std::vector< std::vector< SegId > > PartitionRegions (const tools::Property &regions_def, const Topology &top) const
 
void CreateRegions (const std::pair< std::string, tools::Property > &options, const Topology &top, const std::vector< std::vector< SegId > > &region_seg_ids)
 
void ModifyOptionsByJobFile (tools::Property &regions_def) const
 
template<class T >
void ShiftPBC (const Topology &top, const Eigen::Vector3d &center, T &mol) const
 
void CheckEnumerationOfRegions (const tools::Property &regions_def) const
 
std::vector< const tools::Property * > SortRegionsDefbyId (const tools::Property &regions_def) const
 

Static Private Member Functions

static constexpr int jobtopology_version ()
 

Private Attributes

Job & job_
 
Logger & log_
 
std::vector< std::unique_ptr< Region > > regions_
 
std::string workdir_ = ""
 

Detailed Description

Definition at line 47 of file jobtopology.h.

Constructor & Destructor Documentation

◆ JobTopology()

votca::xtp::JobTopology::JobTopology ( Job & job,
Logger & log,
std::string workdir )
inline

Definition at line 49 of file jobtopology.h.

Member Function Documentation

◆ begin() [1/2]

std::vector< std::unique_ptr< Region > >::iterator votca::xtp::JobTopology::begin ( )
inline

Definition at line 60 of file jobtopology.h.

◆ begin() [2/2]

std::vector< std::unique_ptr< Region > >::const_iterator votca::xtp::JobTopology::begin ( ) const
inline

Definition at line 75 of file jobtopology.h.

◆ BuildRegions()

void votca::xtp::JobTopology::BuildRegions ( const Topology & top,
std::pair< std::string, tools::Property > options )

Definition at line 131 of file jobtopology.cc.

◆ CheckEnumerationOfRegions()

void votca::xtp::JobTopology::CheckEnumerationOfRegions ( const tools::Property & regions_def) const
private

Definition at line 329 of file jobtopology.cc.

◆ CreateRegions()

void votca::xtp::JobTopology::CreateRegions ( const std::pair< std::string, tools::Property > & options,
const Topology & top,
const std::vector< std::vector< SegId > > & region_seg_ids )
private

Definition at line 161 of file jobtopology.cc.

◆ end() [1/2]

std::vector< std::unique_ptr< Region > >::iterator votca::xtp::JobTopology::end ( )
inline

Definition at line 63 of file jobtopology.h.

◆ end() [2/2]

std::vector< std::unique_ptr< Region > >::const_iterator votca::xtp::JobTopology::end ( ) const
inline

Definition at line 78 of file jobtopology.h.

◆ jobtopology_version()

static constexpr int votca::xtp::JobTopology::jobtopology_version ( )
inlinestaticconstexprprivate

Definition at line 105 of file jobtopology.h.

◆ ModifyOptionsByJobFile()

void votca::xtp::JobTopology::ModifyOptionsByJobFile ( tools::Property & regions_def) const
private

Definition at line 85 of file jobtopology.cc.

◆ PartitionRegions()

std::vector< std::vector< SegId > > votca::xtp::JobTopology::PartitionRegions ( const tools::Property & regions_def,
const Topology & top ) const
private

Definition at line 237 of file jobtopology.cc.

◆ ReadFromHdf5()

void votca::xtp::JobTopology::ReadFromHdf5 ( std::string filename)

Definition at line 359 of file jobtopology.cc.

◆ Regions() [1/2]

std::vector< std::unique_ptr< Region > > & votca::xtp::JobTopology::Regions ( )
inline

Definition at line 71 of file jobtopology.h.

◆ Regions() [2/2]

const std::vector< std::unique_ptr< Region > > & votca::xtp::JobTopology::Regions ( ) const
inline

Definition at line 67 of file jobtopology.h.

◆ ShiftPBC()

template<class T >
void votca::xtp::JobTopology::ShiftPBC ( const Topology & top,
const Eigen::Vector3d & center,
T & mol ) const
private

Definition at line 151 of file jobtopology.cc.

◆ size()

Index votca::xtp::JobTopology::size ( ) const
inline

Definition at line 73 of file jobtopology.h.

◆ SortRegionsDefbyId()

std::vector< const tools::Property * > votca::xtp::JobTopology::SortRegionsDefbyId ( const tools::Property & regions_def) const
private

Definition at line 39 of file jobtopology.cc.

◆ WriteToHdf5()

void votca::xtp::JobTopology::WriteToHdf5 ( std::string filename) const

Definition at line 346 of file jobtopology.cc.

◆ WriteToPdb()

void votca::xtp::JobTopology::WriteToPdb ( std::string filename) const

Definition at line 226 of file jobtopology.cc.

Member Data Documentation

◆ job_

Job& votca::xtp::JobTopology::job_
private

Definition at line 100 of file jobtopology.h.

◆ log_

Logger& votca::xtp::JobTopology::log_
private

Definition at line 101 of file jobtopology.h.

◆ regions_

std::vector<std::unique_ptr<Region> > votca::xtp::JobTopology::regions_
private

Definition at line 102 of file jobtopology.h.

◆ workdir_

std::string votca::xtp::JobTopology::workdir_ = ""
private

Definition at line 103 of file jobtopology.h.

The documentation for this class was generated from the following files:
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