ppap4lmp  0.7.2
py_pro_mean_square_displacement.cpp
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1 
8 #include "py_pro_mean_square_displacement.h"
9 
10 void pybind::py_pro_mean_square_displacement(py::module &m)
11 {
12  py::class_<ProMeanSquareDisplacement,PyProcessor<ProMeanSquareDisplacement>,Processor,ShPtr<ProMeanSquareDisplacement>>(m, "ProMeanSquareDisplacement")
13  .def(py::init<const Vec<ElPtr> &>())
14  .def("set_dimension", &ProMeanSquareDisplacement::set_dimension)
15  .def(
16  "without_drift_correction", &ProMeanSquareDisplacement::without_drift_correction,
17  py::arg("without_drift_correction_") = false)
18  .def(
19  "get_displacement2_array",
20  &ProMeanSquareDisplacement::get_displacement2_array)
21  .def(
22  "get_mean_square_displacement",
23  &ProMeanSquareDisplacement::get_mean_square_displacement);
24 }
ProMeanSquareDisplacement::without_drift_correction
void without_drift_correction(bool without_drift_correction_=true)
Disable to correct a drift of center of mass of the simulation system.
Definition: pro_mean_square_displacement.cpp:119
ProMeanSquareDisplacement::get_mean_square_displacement
const ArrayXd & get_mean_square_displacement()
Get time series of the mean square displacement as a one-dimensional array. Each element of the array...
Definition: pro_mean_square_displacement.cpp:134
Vec
std::vector< T > Vec
Vec is an alias for vector (same as list in Python).
Definition: std.h:27
ProMeanSquareDisplacement::set_dimension
void set_dimension(bool include_x, bool include_y, bool include_z)
Specify dimensions to be considered. By default, the mean square displacement is computed in three di...
Definition: pro_mean_square_displacement.cpp:109
Processor
Processor analyzes data contained in one or more Generator objects.
Definition: processor.h:18
pybind::py_pro_mean_square_displacement
void py_pro_mean_square_displacement(py::module &m)
Bind ProMeanSquareDisplacement class to Python.
Definition: py_pro_mean_square_displacement.cpp:10
ShPtr
std::shared_ptr< T > ShPtr
ShPtr is an alias for shared pointer.
Definition: std.h:16
ProMeanSquareDisplacement::get_displacement2_array
const ArrayXXd & get_displacement2_array()
Get computed time series of squared displacements from initial position for each target as a two-dime...
Definition: pro_mean_square_displacement.cpp:127