votca 2025.1-dev
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votca::xtp::QMMM Class Referencefinal

QM/MM with different regions around. More...

#include <qmmm.h>

Inheritance diagram for votca::xtp::QMMM:
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Collaboration diagram for votca::xtp::QMMM:
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Public Member Functions

std::string Identify () const
 Calculator name.
Job::JobResult EvalJob (const Topology &top, Job &job, QMThread &Thread)
void WriteJobFile (const Topology &top)
void ReadJobFile (Topology &top)
Public Member Functions inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
 ParallelXJobCalc ()=default
 ~ParallelXJobCalc () override=default
void ParseOptions (const tools::Property &opt) final
bool Evaluate (const Topology &top) final
virtual void CustomizeLogger (QMThread &thread)
virtual Result EvalJob (const Topology &top, Job &job, QMThread &thread)=0
void LockCout ()
void UnlockCout ()
void LockLog ()
void UnlockLog ()
Public Member Functions inherited from votca::xtp::JobCalculator
 JobCalculator ()=default
 ~JobCalculator () override=default
std::string Package () const final
 Package name.
bool EvaluateFrame (const Topology &top)
void Initialize (const tools::Property &opt) final
 Initializes a calculator from an XML file with options.
void setOpenMPThreads (Index ompthreads)
void setProgObserver (ProgObserver< std::vector< Job > > *obs)
Public Member Functions inherited from votca::tools::Calculator
 Calculator ()=default
virtual ~Calculator ()=default
void setnThreads (Index nThreads)
 Sets number of threads to use.

Protected Member Functions

void ParseSpecificOptions (const tools::Property &user_options)
Protected Member Functions inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
tools::Property UpdateDFTOptions (const tools::Property &options)
tools::Property UpdateGWBSEOptions (const tools::Property &options)

Private Member Functions

bool hasQMRegion () const
Job createJob (const Segment &seg, const QMState &state, Index jobid) const
std::string getFirstRegionName () const

Private Attributes

std::pair< std::string, tools::Property > regions_def_
Index max_iterations_
bool print_regions_pdb_ = false
bool use_gs_for_ex_ = false
std::vector< QMState > states_
std::string which_segments_

Additional Inherited Members

Public Types inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
using Job
using Result
Protected Attributes inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
std::vector< Job > XJobs_
tools::Mutex coutMutex_
tools::Mutex logMutex_
std::string mapfile_
std::string jobfile_
Protected Attributes inherited from votca::xtp::JobCalculator
Index openmp_threads_
ProgObserver< std::vector< Job > > * progObs_
Protected Attributes inherited from votca::tools::Calculator
Index nThreads_
bool maverick_

Detailed Description

QM/MM with different regions around.

Calculates properties of different regions inside a multiregion calculation

Callname: qmmm

Definition at line 38 of file qmmm.h.

Member Function Documentation

◆ createJob()

Job votca::xtp::QMMM::createJob ( const Segment & seg,
const QMState & state,
Index jobid ) const
private

Definition at line 257 of file qmmm.cc.

◆ EvalJob()

Job::JobResult votca::xtp::QMMM::EvalJob ( const Topology & top,
Job & job,
QMThread & Thread )

Definition at line 63 of file qmmm.cc.

◆ getFirstRegionName()

std::string votca::xtp::QMMM::getFirstRegionName ( ) const
private

Definition at line 209 of file qmmm.cc.

◆ hasQMRegion()

bool votca::xtp::QMMM::hasQMRegion ( ) const
private

Definition at line 200 of file qmmm.cc.

◆ Identify()

std::string votca::xtp::QMMM::Identify ( ) const
inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns
calculator name

Implements votca::xtp::ParallelXJobCalc< std::vector< Job > >.

Definition at line 40 of file qmmm.h.

◆ ParseSpecificOptions()

void votca::xtp::QMMM::ParseSpecificOptions ( const tools::Property & user_options)
protectedvirtual

Implements votca::xtp::ParallelXJobCalc< std::vector< Job > >.

Definition at line 44 of file qmmm.cc.

◆ ReadJobFile()

void votca::xtp::QMMM::ReadJobFile ( Topology & top)
virtual

Implements votca::xtp::JobCalculator.

Definition at line 281 of file qmmm.cc.

◆ WriteJobFile()

void votca::xtp::QMMM::WriteJobFile ( const Topology & top)
virtual

Implements votca::xtp::JobCalculator.

Definition at line 219 of file qmmm.cc.

Member Data Documentation

◆ max_iterations_

Index votca::xtp::QMMM::max_iterations_
private

Definition at line 55 of file qmmm.h.

◆ print_regions_pdb_

bool votca::xtp::QMMM::print_regions_pdb_ = false
private

Definition at line 56 of file qmmm.h.

◆ regions_def_

std::pair<std::string, tools::Property> votca::xtp::QMMM::regions_def_
private

Definition at line 53 of file qmmm.h.

◆ states_

std::vector<QMState> votca::xtp::QMMM::states_
private

Definition at line 58 of file qmmm.h.

◆ use_gs_for_ex_

bool votca::xtp::QMMM::use_gs_for_ex_ = false
private

Definition at line 57 of file qmmm.h.

◆ which_segments_

std::string votca::xtp::QMMM::which_segments_
private

Definition at line 59 of file qmmm.h.

The documentation for this class was generated from the following files:
  • xtp/src/libxtp/jobcalculators/qmmm.h
  • xtp/src/libxtp/jobcalculators/qmmm.cc