Candidate_v1.7.0
stable
|
Last change
on this file since 0ec9f5 was 5061d9, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
|
Added action to print selected atoms as graph6 string.
|
-
Property mode
set to
100644
|
|
File size:
956 bytes
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * modules.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Sep 28, 2013
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef MODULES_HPP_
|
|---|
| 9 | #define MODULES_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 | #include <string>
|
|---|
| 17 | #include <vector>
|
|---|
| 18 |
|
|---|
| 19 | #include "types.hpp"
|
|---|
| 20 |
|
|---|
| 21 | namespace MoleCuilder {
|
|---|
| 22 |
|
|---|
| 23 | namespace detail {
|
|---|
| 24 |
|
|---|
| 25 | void module_exit();
|
|---|
| 26 | void module_reinit();
|
|---|
| 27 | void module_wait();
|
|---|
| 28 |
|
|---|
| 29 | typedef std::vector<atomId_t> atomIdVec;
|
|---|
| 30 | typedef std::vector<atomicNumber_t> elementVec;
|
|---|
| 31 | typedef std::vector<double> doubleVec;
|
|---|
| 32 | typedef std::vector< std::vector<double> > atomPositionsVec;
|
|---|
| 33 |
|
|---|
| 34 | doubleVec module_getBoundingBox();
|
|---|
| 35 | double module_getDomainVolume();
|
|---|
| 36 | atomIdVec module_getSelectedAtomIds();
|
|---|
| 37 | atomPositionsVec module_getSelectedAtomPositions();
|
|---|
| 38 | elementVec module_getSelectedAtomElements();
|
|---|
| 39 | double module_getSelectedMolarMass();
|
|---|
| 40 |
|
|---|
| 41 | std::string module_getGraph6String();
|
|---|
| 42 | std::string module_getElementListAsString();
|
|---|
| 43 |
|
|---|
| 44 | } /* namespace detail */
|
|---|
| 45 |
|
|---|
| 46 | } /* namespace MoleCuilder */
|
|---|
| 47 |
|
|---|
| 48 | #endif /* MODULES_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
