Changeset 0ad4781

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

addb51

Parents:

3f5b0a

git-author:

Frederik Heber <frederik.heber@…> (09/11/20 08:54:54)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

Added action to randomly select a set of atoms.

• needed to make new action friend of RandomNumberDistributionFactory to allow setting of distribution parameters.
• DOCU: added new selection action to userguide.
• TESTS: added regression test cases, not working yet.

Files:

• doc/userguide/userguide.xml (modified) (1 diff)
• src/Actions/GlobalListOfActions.hpp (modified) (1 diff)
• src/Actions/Makefile.am (modified) (3 diffs)
• src/Actions/SelectionAction/Atoms/AtomByRandomAction.cpp (added)
• src/Actions/SelectionAction/Atoms/AtomByRandomAction.def (added)
• src/Actions/SelectionAction/Atoms/AtomByRandomAction.hpp (added)
• src/RandomNumbers/RandomNumberDistributionFactory.hpp (modified) (2 diffs)
• tests/regression/Makefile.am (modified) (1 diff)
• tests/regression/Selection/Atoms/AtomByRandom/post/empty.xyz (added)
• tests/regression/Selection/Atoms/AtomByRandom/post/test-undo.xyz (added)
• tests/regression/Selection/Atoms/AtomByRandom/pre/test.xyz (added)
• tests/regression/Selection/Atoms/AtomByRandom/testsuite-selection-select-atom-by-random.at (added)
• tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) (1 diff)

doc/userguide/userguide.xml

@@ -590 +590 @@
               </listitem>
               <listitem>
+                <para>By Random Number of Atoms (e.g., 5 random atoms) </para>
+                <programlisting>
+                ... --select-atom-by-random 5
+                </programlisting>
+              </listitem>
+              <listitem>
                 <para id="selections.select-atom-inside-volume">By Shape (all 
                 atoms inside the volume specified by the currently selected

src/Actions/GlobalListOfActions.hpp

@@ -123 +123 @@
   (SelectionAtomByName) \
   (SelectionAtomByOrder) \
+  (SelectionAtomByRandom) \
   (SelectionClearAllAtoms) \
   (SelectionClearAllMolecules) \

src/Actions/Makefile.am

@@ -471 +471 @@
   Actions/SelectionAction/Atoms/AtomByNameAction.cpp \
   Actions/SelectionAction/Atoms/AtomByOrderAction.cpp \
+  Actions/SelectionAction/Atoms/AtomByRandomAction.cpp \
   Actions/SelectionAction/Atoms/ClearAllAtomsAction.cpp \
   Actions/SelectionAction/Atoms/InvertAtomsAction.cpp \
@@ -490 +491 @@
   Actions/SelectionAction/Atoms/AtomByNameAction.hpp \
   Actions/SelectionAction/Atoms/AtomByOrderAction.hpp \
+  Actions/SelectionAction/Atoms/AtomByRandomAction.hpp \
   Actions/SelectionAction/Atoms/ClearAllAtomsAction.hpp \
   Actions/SelectionAction/Atoms/InvertAtomsAction.hpp \
@@ -509 +511 @@
   Actions/SelectionAction/Atoms/AtomByNameAction.def \
   Actions/SelectionAction/Atoms/AtomByOrderAction.def \
+  Actions/SelectionAction/Atoms/AtomByRandomAction.def \
   Actions/SelectionAction/Atoms/ClearAllAtomsAction.def \
   Actions/SelectionAction/Atoms/InvertAtomsAction.def \

src/RandomNumbers/RandomNumberDistributionFactory.hpp

@@ -32 +32 @@
 namespace MoleCuilder {
   class CommandSetRandomNumbersDistributionAction;
+  class SelectionAtomByRandomAction;
 }
 
@@ -51 +52 @@
   friend class RandomNumberDistributionNameValidator;
   friend class MoleCuilder::CommandSetRandomNumbersDistributionAction;
+  friend class MoleCuilder::SelectionAtomByRandomAction;
 
 protected:

tests/regression/Makefile.am

@@ -252 +252 @@
         $(srcdir)/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at \
         $(srcdir)/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at \
+        $(srcdir)/Selection/Atoms/AtomByRandom/testsuite-selection-select-atom-by-random.at \
         $(srcdir)/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at \
         $(srcdir)/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at \

tests/regression/Selection/Atoms/testsuite-selection-atoms.at

@@ -46 +46 @@
 m4_include(Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at)
 
+# select atom by random number
+m4_include(Selection/Atoms/AtomByRandom/testsuite-selection-select-atom-by-random.at)
+
 # (un)select atoms inside cuboid
 m4_include(Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at)