ppap4lmp  0.7.2
py_pro_time_correlation_in_molecule.cpp
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1 
8 #include "py_pro_time_correlation_in_molecule.h"
9 
10 void pybind::py_pro_time_correlation_in_molecule(py::module &m)
11 {
12  py::class_<ProTimeCorrelationInMolecule,PyProcessor<ProTimeCorrelationInMolecule>,Processor,ShPtr<ProTimeCorrelationInMolecule>>(m, "ProTimeCorrelationInMolecule")
13  .def(py::init<const Vec<std::pair<ElPtr,ElPtr>> &>())
14  .def("set_indices", &ProTimeCorrelationInMolecule::set_indices)
15  .def("set_moltype", &ProTimeCorrelationInMolecule::set_moltype)
16  .def(
17  "get_coefficients_array",
18  &ProTimeCorrelationInMolecule::get_coefficients_array)
19  .def(
20  "get_time_correlation",
21  &ProTimeCorrelationInMolecule::get_time_correlation);
22 }
ProTimeCorrelationInMolecule::set_indices
void set_indices(int index1_in_mol_, int index2_in_mol_)
Specify two atoms in a molecule by zero-based index. Time correlation function of a vector between th...
Definition: pro_time_correlation_in_molecule.cpp:136
ProTimeCorrelationInMolecule::get_coefficients_array
const ArrayXXd & get_coefficients_array()
Get a two-dimensional array containing computed time correlation coefficients of vectors connecting t...
Definition: pro_time_correlation_in_molecule.cpp:153
ProTimeCorrelationInMolecule::get_time_correlation
const ArrayXd & get_time_correlation()
Get an averaged time correlation function of atom-to-atom vector; each pair of atoms is in the same m...
Definition: pro_time_correlation_in_molecule.cpp:160
ProTimeCorrelationInMolecule::set_moltype
void set_moltype(int target_moltype_)
Specify a molecular type. Only molecules whose type property is the specified type are analyzed...
Definition: pro_time_correlation_in_molecule.cpp:146
pybind::py_pro_time_correlation_in_molecule
void py_pro_time_correlation_in_molecule(py::module &m)
Bind ProTimeCorrelationInMolecule class to Python.
Definition: py_pro_time_correlation_in_molecule.cpp:10
Vec
std::vector< T > Vec
Vec is an alias for vector (same as list in Python).
Definition: std.h:27
Processor
Processor analyzes data contained in one or more Generator objects.
Definition: processor.h:18
py_pro_time_correlation_in_molecule.h
This file is for binding ProTimeCorrelationInMolecule class to Python.
ShPtr
std::shared_ptr< T > ShPtr
ShPtr is an alias for shared pointer.
Definition: std.h:16