ForceAnnealing_goodresults
ForceAnnealing_tocheck
|
Last change
on this file since 7c7696 was 9291d04, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Split saturation with hydrogen of treatment of hydrogen.
|
-
Property mode
set to
100644
|
|
File size:
739 bytes
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * HydrogenSaturation_enum.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Oct 26, 2011
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef HYDROGENSATURATION_ENUM_HPP_
|
|---|
| 9 | #define HYDROGENSATURATION_ENUM_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 | enum HydrogenSaturation {
|
|---|
| 17 | DontSaturate, //!< don't saturate and don't treat hydrogen special in any way
|
|---|
| 18 | DoSaturate, //!< do saturate dangling bonds and hence also treat hydrogen special (neglect it)
|
|---|
| 19 | };
|
|---|
| 20 |
|
|---|
| 21 | enum HydrogenTreatment {
|
|---|
| 22 | ExcludeHydrogen, //!< exclude hydrogen from the bond graph, i.e. fragmentation treats hydrogen special
|
|---|
| 23 | IncludeHydrogen, //!< include hydrogen from the bond graph, i.e. fragmentation treats hydrogen just as the rest
|
|---|
| 24 | };
|
|---|
| 25 |
|
|---|
| 26 |
|
|---|
| 27 | #endif /* HYDROGENSATURATION_ENUM_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
