ppap4lmp  0.7.2
py_pro_distance_in_molecule.cpp
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1 
8 #include "py_pro_distance_in_molecule.h"
9 
10 void pybind::py_pro_distance_in_molecule(py::module &m)
11 {
12  py::class_<ProDistanceInMolecule,PyProcessor<ProDistanceInMolecule>,Processor,ShPtr<ProDistanceInMolecule>>(m, "ProDistanceInMolecule")
13  .def(py::init<const ElPtr &,const ElPtr &>())
14  .def(py::init<const Vec<std::pair<ElPtr,ElPtr>> &>())
15  .def("set_indices", &ProDistanceInMolecule::set_indices)
16  .def("set_moltype", &ProDistanceInMolecule::set_moltype)
17  .def(
18  "get_distance_array",
19  &ProDistanceInMolecule::get_distance_array)
20  .def(
21  "get_distance2_array",
22  &ProDistanceInMolecule::get_distance2_array);
23 }
ProDistanceInMolecule::get_distance_array
ArrayXXd get_distance_array()
Get computed distances between two atoms in each molecule as a two-dimensional array: each row corres...
Definition: pro_distance_in_molecule.cpp:135
ProDistanceInMolecule::get_distance2_array
const ArrayXXd & get_distance2_array()
Get computed squared distances between two atoms in each molecule as a two-dimensional array: each ro...
Definition: pro_distance_in_molecule.cpp:142
pybind::py_pro_distance_in_molecule
void py_pro_distance_in_molecule(py::module &m)
Bind ProDistanceInMolecule class to Python.
Definition: py_pro_distance_in_molecule.cpp:10
py_pro_distance_in_molecule.h
This file is for binding ProDistanceInMolecule class to Python.
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
ProDistanceInMolecule::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_distance_in_molecule.cpp:127
ProDistanceInMolecule::set_indices
void set_indices(int index1_in_mol_, int index2_in_mol_)
Specify two atoms in a molecule by zero-based index. Distance between the two atoms is computed for e...
Definition: pro_distance_in_molecule.cpp:117
ShPtr
std::shared_ptr< T > ShPtr
ShPtr is an alias for shared pointer.
Definition: std.h:16