Changeset addb51


Ignore:
Timestamp:
Apr 23, 2021, 8:31:23 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
d9e1d1
Parents:
0ad4781
git-author:
Frederik Heber <frederik.heber@…> (09/27/20 06:10:14)
git-committer:
Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)
Message:

Add action to clear fragmentation state.

Files:
3 added
3 edited

Legend:

Unmodified
Added
Removed

  • doc/userguide/userguide.xml

    r0ad4781 raddb51  
    20552055          .</note>
    20562056        </section>
     2057        <section xml:id="fragmentation.clear-fragment-state">
     2058          <title xml:id="fragmentation.clear-fragment-state.title"> Clear fragmentation state</title>
     2059          <para>MoleCuilder keeps an internal state about the fragmentation
     2060          process in order to make calculations more efficient.</para>
     2061          <para>This state contains for example the current bond order used
     2062          at a "site", namely an atom. When the same molecule is fragmented
     2063          again, then certain results can be reused or simply improved upon.</para>
     2064          <para>However, if the molecule has changed, e.g., because the element
     2065          of an atom was modified which changes saturation and invalidates this
     2066          caching of results, then this state needs to be reset manually.</para>
     2067          <para>This is done by calling the action by</para>
     2068          <programlisting>
     2069  ... --clear-fragment-state \
     2070   </programlisting>
     2071          <note>This action is at the moment irreversible, i.e. it cannot be
     2072          undone.</note>
     2073        </section>
    20572074        <section xml:id="fragmentation.analyse-fragment-results">
    20582075          <title xml:id="fragmentation.analyse-fragment-results.title"> Analyse fragment results</title>

  • src/Actions/GlobalListOfActions.hpp

    r0ad4781 raddb51  
    6262  (FragmentationAnalyseFragmentationResults) \
    6363  (FragmentationClearFragmentationResults) \
     64  (FragmentationClearFragmentationState) \
    6465  (FragmentationFragmentation) \
    6566  (FragmentationFragmentationAutomation) \

  • src/Actions/Makefile.am

    r0ad4781 raddb51  
    261261  Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp \
    262262  Actions/FragmentationAction/ClearFragmentationResultsAction.cpp \
     263  Actions/FragmentationAction/ClearFragmentationStateAction.cpp \
    263264  Actions/FragmentationAction/FragmentationAction.cpp \
    264265  Actions/FragmentationAction/FragmentationAutomationAction.cpp \
    … …  
    272273  Actions/FragmentationAction/AnalyseFragmentationResultsAction.hpp \
    273274  Actions/FragmentationAction/ClearFragmentationResultsAction.hpp \
     275  Actions/FragmentationAction/ClearFragmentationStateAction.hpp \
    274276  Actions/FragmentationAction/FragmentationAction.hpp \
    275277  Actions/FragmentationAction/FragmentationAutomationAction.hpp \
    … …  
    283285  Actions/FragmentationAction/AnalyseFragmentationResultsAction.def \
    284286  Actions/FragmentationAction/ClearFragmentationResultsAction.def \
     287  Actions/FragmentationAction/ClearFragmentationStateAction.def \
    285288  Actions/FragmentationAction/FragmentationAction.def \
    286289  Actions/FragmentationAction/FragmentationAutomationAction.def \
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