Candidate_v1.7.0
stable
|
Last change
on this file since 999eaf was 999eaf, checked in by Frederik Heber <frederik.heber@…>, 4 years ago |
|
Added EvaluateStabilityAction to estimate a molecule's stability.
- removes every bond and checks the energies of the products against the
educt equipped with enough hydrogen molecules to compensate for the
cut bond times its degree.
- outputs a CSV file with entries per bond.
- extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic
ids coming from a selection in the World or from the molecule.
- DOCU: Added subsection on this action to section homology.
- TEST: Added regression test case.
|
-
Property mode
set to
100644
|
|
File size:
385 bytes
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * EvaluateStabilityAction.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Apr 18, 2021
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef EVALUATESTABILITYACTION_HPP_
|
|---|
| 9 | #define EVALUATESTABILITYACTION_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 |
|
|---|
| 17 | #include "Actions/Action.hpp"
|
|---|
| 18 |
|
|---|
| 19 | #include "EvaluateStabilityAction.def"
|
|---|
| 20 | #include "Action_impl_header.hpp"
|
|---|
| 21 |
|
|---|
| 22 | #endif /* EVALUATESTABILITYACTION_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
