Changes in / [0ea063:9e1bfb]

Files:

• doc/userguide/userguide.xml (modified) (1 diff)
• src/Actions/AtomAction/MirrorAction.cpp (added)
• src/Actions/AtomAction/MirrorAction.def (added)
• src/Actions/AtomAction/MirrorAction.hpp (added)
• src/Actions/GlobalListOfActions.hpp (modified) (1 diff)
• src/Actions/Makefile.am (modified) (3 diffs)
• src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp (modified) (1 diff)
• src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp (modified) (1 diff)
• tests/Python/AllActions/options.dat (modified) (2 diffs)
• tests/regression/Atoms/Mirror/post/test-mirrored.xyz (added)
• tests/regression/Atoms/Mirror/post/test.xyz (added)
• tests/regression/Atoms/Mirror/pre/test.xyz (added)
• tests/regression/Atoms/Mirror/testsuite-atoms-mirror.at (added)
• tests/regression/Atoms/testsuite-atoms.at (modified) (1 diff)
• tests/regression/Makefile.am (modified) (1 diff)

doc/userguide/userguide.xml

@@ -955 +955 @@
           domain.</para>
         </section>
+
+        <section xml:id='atoms.mirror-atoms'>
+          <title xml:id='atoms.mirror-atoms.title'>Mirroring atoms</title>
+
+          <para>Present (and selected) atoms can be mirrored with respect to
+          a certain plane. You have to specify the normal vector of the plane
+          and the offset with respect to the origin as follows</para>
+
+          <programlisting>
+                ... --mirror-atoms "1,0,0" \
+                    --plane-offset 10.1 \
+                    --periodic 0
+          </programlisting>
+        </section>
 
         <section xml:id='atoms.change-element'>

src/Actions/GlobalListOfActions.hpp

@@ -31 +31 @@
   (AtomAdd) \
   (AtomChangeElement) \
+  (AtomMirror) \
   (AtomRemove) \
   (AtomRotateAroundOriginByAngle) \

src/Actions/Makefile.am

@@ -144 +144 @@
   Actions/AtomAction/AddAction.cpp \
   Actions/AtomAction/ChangeElementAction.cpp \
+  Actions/AtomAction/MirrorAction.cpp \
   Actions/AtomAction/RemoveAction.cpp \
   Actions/AtomAction/RotateAroundOriginByAngleAction.cpp \
@@ -151 +152 @@
   Actions/AtomAction/AddAction.hpp \
   Actions/AtomAction/ChangeElementAction.hpp \
+  Actions/AtomAction/MirrorAction.hpp \
   Actions/AtomAction/RemoveAction.hpp \
   Actions/AtomAction/RotateAroundOriginByAngleAction.hpp \
@@ -158 +160 @@
   Actions/AtomAction/AddAction.def \
   Actions/AtomAction/ChangeElementAction.def \
+  Actions/AtomAction/MirrorAction.def \
   Actions/AtomAction/RemoveAction.def \
   Actions/AtomAction/RotateAroundOriginByAngleAction.def \

src/Actions/SelectionAction/Atoms/AtomByIdAction.cpp

@@ -93 +93 @@
       break;
     default:
-      ASSERT(0, "SelectionAtomByIdAction::performCall() - this must not happen.");
+      STATUS("No atoms have been selected.");
       return Action::failure;
       break;

src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp

@@ -93 +93 @@
       break;
     default:
-      ASSERT(0, "SelectionAtomByIdAction::performCall() - this must not happen.");
+      STATUS("No atoms have been selected.");
       return Action::failure;
       break;

tests/Python/AllActions/options.dat

@@ -99 +99 @@
 mesh-size       "10,10,10"
 min-distance    "1."
+mirror-atoms    "1.,1.,1."
 molecule-by-id  "0"
 near-field-cells        "3"
@@ -130 +131 @@
 parser-parameters       "psi3"
 periodic        "0"
+plane-offset    "5."
 position        "0 0 0"
 position        "0 0 1"

tests/regression/Atoms/testsuite-atoms.at

@@ -38 +38 @@
 # Undo and redo a translation
 m4_include([Atoms/Translation/testsuite-atoms-translation.at])
+
+# mirror atoms
+m4_include([Atoms/Mirror/testsuite-atoms-mirror.at])

tests/regression/Makefile.am

@@ -35 +35 @@
         $(srcdir)/Atoms/Add/testsuite-atoms-add.at \
         $(srcdir)/Atoms/ChangeElement/testsuite-atoms-change-element.at \
+        $(srcdir)/Atoms/Mirror/testsuite-atoms-mirror.at \
         $(srcdir)/Atoms/Remove/testsuite-atoms-remove.at \
         $(srcdir)/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at \