Write XTC trajectory file. More...
#include <analysis.h>
Inheritance diagram for Faunus::analysis::XTCtraj:
Collaboration diagram for Faunus::analysis::XTCtraj:
Public Member Functions | |
| XTCtraj (const json &j, const Space &spc) | |
 Public Member Functions inherited from Faunus::analysis::Analysis | |
| void | to_json (json &j) const |
| JSON report w. statistics, output etc. | |
| void | from_json (const json &j) |
| configure from json object | |
| void | to_disk () |
| Save data to disk (if defined) More... | |
| void | sample () |
| Increase step count and sample. More... | |
| int | getNumberOfSteps () const |
| Number of steps. | |
| Analysis (const Space &spc, std::string_view name) | |
| Analysis (const Space &spc, std::string_view name, int sample_interval, int number_of_skipped_steps) | |
Additional Inherited Members | |
| Public Attributes inherited from Faunus::analysis::Analysis | |
| const std::string | name |
| descriptive name | |
| std::string | cite |
| url, doi etc. describing the analysis | |
| Protected Attributes inherited from Faunus::analysis::Analysis | |
| const Space & | spc |
| Instance of Space to analyse. | |
| int | sample_interval = 0 |
| Steps in between each sample point (do not modify) | |
| int | number_of_samples = 0 |
| counter for number of samples | |
Detailed Description
Write XTC trajectory file.
This will save both active and inactive particles as the XTC format must have the same number of particles on all frames. See QRtraj for a solution how to disable inactive groups in e.g. VMD.
The documentation for this class was generated from the following files:
- src/analysis.h
- src/analysis.cpp
