#include <csg_reupdate.h>
Public Types | |
| using | PotentialContainer = std::vector<PotentialInfo *> |
Public Member Functions | |
| ~CsgREupdateWorker () override=default | |
| void | EvalConfiguration (Topology *conf, Topology *conf_atom) override |
| overload with the actual computation | |
| void | EvalBonded (Topology *conf, PotentialInfo *potinfo) |
| void | EvalNonbonded (Topology *conf, PotentialInfo *potinfo) |
| Public Member Functions inherited from votca::csg::CsgApplication::Worker | |
| Worker ()=default | |
| Index | getId () |
| returns worker id | |
| Public Member Functions inherited from votca::tools::Thread | |
| Thread () | |
| virtual | ~Thread () |
| void | Start () |
| Starts and runs a thread. | |
| void | WaitDone () |
| WaitDone() will not exit until thread ends computation. | |
| bool | IsFinished () const |
| Checks to see if the thread is done. | |
Public Attributes | |
| Property | options_ |
| std::vector< Property * > | nonbonded_ |
| PotentialContainer | potentials_ |
| votca::Index | nlamda_ |
| Eigen::VectorXd | lamda_ |
| Eigen::MatrixXd | HS_ |
| Eigen::VectorXd | DS_ |
| Eigen::VectorXd | dUFrame_ |
| double | UavgCG_ |
| double | beta_ |
| votca::Index | nframes_ |
Additional Inherited Members | |
| Protected Member Functions inherited from votca::csg::CsgApplication::Worker | |
| void | Run (void) override |
| Run() executes the actual code. | |
| void | setApplication (CsgApplication *app) |
| void | setId (Index id) |
| Protected Attributes inherited from votca::csg::CsgApplication::Worker | |
| CsgApplication * | app_ = nullptr |
| Topology | top_ |
| Topology | top_cg_ |
| std::unique_ptr< TopologyMap > | map_ |
| Index | id_ = -1 |
Detailed Description
Definition at line 135 of file csg_reupdate.h.
Member Typedef Documentation
◆ PotentialContainer
| using CsgREupdateWorker::PotentialContainer = std::vector<PotentialInfo *> |
Definition at line 142 of file csg_reupdate.h.
Constructor & Destructor Documentation
◆ ~CsgREupdateWorker()
|
overridedefault |
Member Function Documentation
◆ EvalBonded()
| void CsgREupdateWorker::EvalBonded | ( | Topology * | conf, |
| PotentialInfo * | potinfo ) |
Definition at line 640 of file csg_reupdate.cc.
◆ EvalConfiguration()
overload with the actual computation
Implements votca::csg::CsgApplication::Worker.
Definition at line 515 of file csg_reupdate.cc.
◆ EvalNonbonded()
| void CsgREupdateWorker::EvalNonbonded | ( | Topology * | conf, |
| PotentialInfo * | potinfo ) |
Definition at line 548 of file csg_reupdate.cc.
Member Data Documentation
◆ beta_
| double CsgREupdateWorker::beta_ |
Definition at line 152 of file csg_reupdate.h.
◆ DS_
| Eigen::VectorXd CsgREupdateWorker::DS_ |
Definition at line 148 of file csg_reupdate.h.
◆ dUFrame_
| Eigen::VectorXd CsgREupdateWorker::dUFrame_ |
Definition at line 149 of file csg_reupdate.h.
◆ HS_
| Eigen::MatrixXd CsgREupdateWorker::HS_ |
Definition at line 147 of file csg_reupdate.h.
◆ lamda_
| Eigen::VectorXd CsgREupdateWorker::lamda_ |
Definition at line 146 of file csg_reupdate.h.
◆ nframes_
| votca::Index CsgREupdateWorker::nframes_ |
Definition at line 153 of file csg_reupdate.h.
◆ nlamda_
| votca::Index CsgREupdateWorker::nlamda_ |
Definition at line 145 of file csg_reupdate.h.
◆ nonbonded_
| std::vector<Property *> CsgREupdateWorker::nonbonded_ |
Definition at line 140 of file csg_reupdate.h.
◆ options_
| Property CsgREupdateWorker::options_ |
Definition at line 139 of file csg_reupdate.h.
◆ potentials_
| PotentialContainer CsgREupdateWorker::potentials_ |
Definition at line 143 of file csg_reupdate.h.
◆ UavgCG_
| double CsgREupdateWorker::UavgCG_ |
Definition at line 151 of file csg_reupdate.h.
The documentation for this class was generated from the following files:
- csg/src/tools/csg_reupdate.h
- csg/src/tools/csg_reupdate.cc
