Changeset 0efd21

Timestamp:

Sep 30, 2016, 3:51:37 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_ParseParticles_split_forward_backward_Actions

Parents:

4d1aef

git-author:

Frederik Heber <heber@…> (09/27/16 14:37:40)

git-committer:

Frederik Heber <heber@…> (09/30/16 15:51:37)

Message:

tempcommit: Rewrote step-world-time into two actions.

Files:

• doc/userguide/userguide.xml (modified) (1 diff)
• src/Actions/FragmentationAction/MolecularDynamicsAction.cpp (modified) (1 diff)
• src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) (1 diff)
• src/Actions/GlobalListOfActions.hpp (modified) (1 diff)
• src/Actions/Makefile.am (modified) (3 diffs)
• src/Actions/WorldAction/StepBackwardWorldTimeAction.cpp (added)
• src/Actions/WorldAction/StepBackwardWorldTimeAction.def (moved) (moved from src/Actions/WorldAction/StepWorldTimeAction.def ) (3 diffs)
• src/Actions/WorldAction/StepBackwardWorldTimeAction.hpp (added)
• src/Actions/WorldAction/StepForwardWorldTimeAction.cpp (moved) (moved from src/Actions/WorldAction/StepWorldTimeAction.cpp ) (4 diffs)
• src/Actions/WorldAction/StepForwardWorldTimeAction.def (added)
• src/Actions/WorldAction/StepForwardWorldTimeAction.hpp (added)
• src/Actions/WorldAction/StepWorldTimeAction.hpp (deleted)
• tests/Python/AllActions/options.dat (modified) (1 diff)
• tests/regression/Makefile.am (modified) (1 diff)
• tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-backward.at (moved) (moved from tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at ) (1 diff)
• tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-forward.at (added)
• tests/regression/WorldTime/testsuite-worldtime.at (modified) (1 diff)

doc/userguide/userguide.xml ¶

@@ -2057 +2057 @@
     the final one containing the optimized structure.</para>
         </section>
-        <section xml:id="dynamics.step-world-time">
-          <title xml:id="dynamics.step-world-time.title">Step forward and backward through world time</title>
+        <section xml:id="dynamics.step-forward">
+          <title xml:id="dynamics.step-forward.title">Step forward through world time</title>
           <para>Some MacroActions are applied for a number of steps and need to
           increment the current world time, e.g. molecule dynamics or structure
           optimization. To this end, we may call upon
           </para>
-          <programlisting>... --step-world-time 1</programlisting>
-          <para>Note that the argument gives the number of steps to step forward
-          and may be any integer. Hence, we may also step backwards.</para>
+          <programlisting>... --step-forward 1</programlisting>
+          <note>Instead of "1" any number of steps may be given.</note>
+        </section>
+        <section xml:id="dynamics.step-backward">
+          <title xml:id="dynamics.step-backward.title">Step backward through world time</title>
+          <para>Reverse to stepping forward through the world time, we also
+          may step backward
+          </para>
+          <programlisting>... --step-backward 1</programlisting>
         </section>
         <section xml:id="dynamics.set-world-time">

src/Actions/FragmentationAction/MolecularDynamicsAction.cpp ¶

@@ -63 +63 @@
   // forces are set according to summed fragmentary contributions. This is much cleaner.
   prototype_actions.addAction(AR.getActionByName(std::string("verlet-integration")).clone());
-  prototype_actions.addAction(AR.getActionByName(std::string("step-world-time")).clone());
+  prototype_actions.addAction(AR.getActionByName(std::string("step-forward")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("output")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("clear-fragment-results")).clone());

src/Actions/FragmentationAction/StructuralOptimizationAction.cpp ¶

@@ -70 +70 @@
   prototype_actions.addAction(AR.getActionByName(std::string("analyse-fragment-results")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("force-annealing")).clone());
-  prototype_actions.addAction(AR.getActionByName(std::string("step-world-time")).clone());
+  prototype_actions.addAction(AR.getActionByName(std::string("step-forward")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("output")).clone());
   prototype_actions.addAction(AR.getActionByName(std::string("clear-fragment-results")).clone());

src/Actions/GlobalListOfActions.hpp ¶

@@ -162 +162 @@
   (WorldSetDefaultName) \
   (WorldSetWorldTime) \
-  (WorldStepWorldTime)
+  (WorldStepBackwardWorldTime) \
+  (WorldStepForwardWorldTime)
 
 // extend list of actions in case levmar is available

src/Actions/Makefile.am ¶

@@ -606 +606 @@
   Actions/WorldAction/SetDefaultNameAction.cpp \
   Actions/WorldAction/SetWorldTimeAction.cpp \
-  Actions/WorldAction/StepWorldTimeAction.cpp
+  Actions/WorldAction/StepBackwardWorldTimeAction.cpp \
+  Actions/WorldAction/StepForwardWorldTimeAction.cpp
 WORLDACTIONHEADER = \
   Actions/WorldAction/AddEmptyBoundaryAction.hpp \
@@ -621 +622 @@
   Actions/WorldAction/SetDefaultNameAction.hpp \
   Actions/WorldAction/SetWorldTimeAction.hpp \
-  Actions/WorldAction/StepWorldTimeAction.hpp
+  Actions/WorldAction/StepBackwardWorldTimeAction.hpp \
+  Actions/WorldAction/StepForwardWorldTimeAction.hpp
 WORLDACTIONDEFS = \
   Actions/WorldAction/AddEmptyBoundaryAction.def \
@@ -636 +638 @@
   Actions/WorldAction/SetDefaultNameAction.def \
   Actions/WorldAction/SetWorldTimeAction.def \
-  Actions/WorldAction/StepWorldTimeAction.def
+  Actions/WorldAction/StepBackwardWorldTimeAction.def \
+  Actions/WorldAction/StepForwardWorldTimeAction.def
 
 #ACTIONPYTHONSOURCE_WITHDIR = $(ACTIONPROTOTYPESSOURCE:Action.cpp=Action.python.cpp)

src/Actions/WorldAction/StepBackwardWorldTimeAction.def ¶

@@ -1 +1 @@
 /*
- * StepWorldTimeAction.def
+ * StepBackwardWorldTimeAction.def
  *
  *  Created on: Sep 27, 2016
@@ -8 +8 @@
 // all includes and backward declarations necessary for non-integral types below
 
-
-#include "Parameters/Validators/DummyValidator.hpp"
+#include <limits>
+#include "Parameters/Validators/RangeValidator.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (int)
-#define paramtokens ("step-world-time")
-#define paramdescriptions ("how many steps to take forward or backward")
-#undef paramdefaults
-#define paramreferences (steps)
+#define paramtypes (unsigned int)
+#define paramtokens ("step-backward")
+#define paramdescriptions ("how many steps to take backward")
+#define paramdefaults (PARAM_DEFAULT(1))
+#define paramreferences (steps_backward)
 #define paramvalids \
-(DummyValidator< int >())
+(RangeValidator<unsigned int>(1, std::numeric_limits<unsigned int>::max()))
 
 #define statetypes (unsigned int)
@@ -28 +28 @@
 #define CATEGORY World
 #define MENUNAME "world"
-#define MENUPOSITION 12
-#define ACTIONNAME StepWorldTime
-#define TOKEN "step-world-time"
+#define MENUPOSITION 13
+#define ACTIONNAME StepBackwardWorldTime
+#define TOKEN "step-backward"
 
 
 // finally the information stored in the ActionTrait specialization
-#define DESCRIPTION "step forward or backward a certain amount of steps in world time"
+#define DESCRIPTION "step backward a certain amount of steps in world time"
 #undef SHORTFORM

src/Actions/WorldAction/StepForwardWorldTimeAction.cpp ¶

@@ -22 +22 @@
 
 /*
- * StepWorldTimeAction.cpp
+ * StepForwardWorldTimeAction.cpp
  *
  *  Created on: Sep 27, 2016
@@ -43 +43 @@
 #include <string>
 
-#include "Actions/WorldAction/StepWorldTimeAction.hpp"
+#include "Actions/WorldAction/StepForwardWorldTimeAction.hpp"
 
 using namespace MoleCuilder;
 
 // and construct the stuff
-#include "StepWorldTimeAction.def"
+#include "StepForwardWorldTimeAction.def"
 #include "Action_impl_pre.hpp"
 /** =========== define the function ====================== */
-ActionState::ptr WorldStepWorldTimeAction::performCall() {
+ActionState::ptr WorldStepForwardWorldTimeAction::performCall() {
   // create undo state
   int oldtime;
   oldtime = WorldTime::getTime();
-  WorldStepWorldTimeState *UndoState = new WorldStepWorldTimeState(oldtime, params);
+  WorldStepForwardWorldTimeState *UndoState = new WorldStepForwardWorldTimeState(oldtime, params);
 
-  if ((oldtime + params.steps.get()) < 0) {
-    ELOG(1, "Cannot step back before time step #0.");
-    return Action::failure;
-  }
-  World::getInstance().setTime(oldtime+params.steps.get());
+  World::getInstance().setTime(oldtime+params.steps_forward.get());
   LOG(0, "Current time step is now: " << WorldTime::getTime() << ".");
   return ActionState::ptr(UndoState);
 }
 
-ActionState::ptr WorldStepWorldTimeAction::performUndo(ActionState::ptr _state) {
-  WorldStepWorldTimeState *state = assert_cast<WorldStepWorldTimeState*>(_state.get());
+ActionState::ptr WorldStepForwardWorldTimeAction::performUndo(ActionState::ptr _state) {
+  WorldStepForwardWorldTimeState *state = assert_cast<WorldStepForwardWorldTimeState*>(_state.get());
 
   World::getInstance().setTime(state->oldtime);
@@ -75 +71 @@
 }
 
-ActionState::ptr WorldStepWorldTimeAction::performRedo(ActionState::ptr _state){
-  WorldStepWorldTimeState *state = assert_cast<WorldStepWorldTimeState*>(_state.get());
+ActionState::ptr WorldStepForwardWorldTimeAction::performRedo(ActionState::ptr _state){
+  WorldStepForwardWorldTimeState *state = assert_cast<WorldStepForwardWorldTimeState*>(_state.get());
 
-  World::getInstance().setTime(state->oldtime+state->params.steps.get());
+  World::getInstance().setTime(state->oldtime+state->params.steps_forward.get());
   LOG(0, "Current time step is now: " << WorldTime::getTime() << ".");
 
@@ -84 +80 @@
 }
 
-bool WorldStepWorldTimeAction::canUndo() {
+bool WorldStepForwardWorldTimeAction::canUndo() {
   return true;
 }
 
-bool WorldStepWorldTimeAction::shouldUndo() {
+bool WorldStepForwardWorldTimeAction::shouldUndo() {
   return true;
 }

tests/Python/AllActions/options.dat ¶

@@ -225 +225 @@
 skiplines       "2"
 start-step      "0"
-step-world-time "1"
+step-backward   "1"
+step-forward    "1"
 steps   "5"
 store-grids     "0"

tests/regression/Makefile.am ¶

@@ -243 +243 @@
         $(srcdir)/WorldTime/testsuite-worldtime.at \
         $(srcdir)/WorldTime/SetWorldTime/testsuite-worldtime-set-world-time.at \
-        $(srcdir)/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at
+        $(srcdir)/WorldTime/StepWorldTime/testsuite-worldtime-step-backward.at \
+        $(srcdir)/WorldTime/StepWorldTime/testsuite-worldtime-step-forward.at
 
 max_jobs = 4

tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-backward.at ¶

@@ -18 +18 @@
 ### step through world time
 
-AT_SETUP([Worldtime - stepping])
-AT_KEYWORDS([worldtime step-world-time set-world-time])
+AT_SETUP([Worldtime - stepping backward])
+AT_KEYWORDS([worldtime step-backward set-world-time])
 
-AT_CHECK([../../molecuilder --step-world-time 1], 0, [stdout], [stderr])
-AT_CHECK([fgrep "Current time step is now: 1" stdout], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder --set-world-time 4 --step-world-time -2], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder --set-world-time 4 --step-backward 2], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Current time step is now: 2" stdout], 0, [ignore], [ignore])
+# test default
+AT_CHECK([../../molecuilder --set-world-time 1 --step-backward], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Current time step is now: 0" stdout], 0, [ignore], [ignore])
 # stepping back too far fails
-AT_CHECK([../../molecuilder --set-world-time 1 --step-world-time -2], 5, [stdout], [stderr])
+AT_CHECK([../../molecuilder --set-world-time 1 --step-backward 2], 5, [stdout], [stderr])
 
 AT_CLEANUP
 
 
-AT_SETUP([Worldtime - stepping with Undo])
-AT_KEYWORDS([worldtime step-world-time set-world-time undo])
+AT_SETUP([Worldtime - stepping backward with Undo])
+AT_KEYWORDS([worldtime step-backward set-world-time undo])
 
-AT_CHECK([../../molecuilder --set-world-time 2 --step-world-time -1 --undo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder --set-world-time 2 --step-backward 1 --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Current time step is now again: 2" stdout], 0, [ignore], [ignore])
 
 AT_CLEANUP
 
-AT_SETUP([Worldtime - stepping with Redo])
-AT_KEYWORDS([worldtime step-world-time set-world-time undo redo])
+AT_SETUP([Worldtime - stepping backward with Redo])
+AT_KEYWORDS([worldtime step-backward set-world-time undo redo])
 
-AT_CHECK([../../molecuilder --set-world-time 2 --step-world-time -1 --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder --set-world-time 2 --step-backward 1 --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Current time step is now: 1" stdout], 0, [ignore], [ignore])
 

tests/regression/WorldTime/testsuite-worldtime.at ¶

@@ -22 +22 @@
 
 # stepping
-m4_include([WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at])
+m4_include([WorldTime/StepWorldTime/testsuite-worldtime-step-forward.at])
+m4_include([WorldTime/StepWorldTime/testsuite-worldtime-step-backward.at])