Changeset 2a28cd

Timestamp:

Sep 30, 2016, 3:51:42 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers

Children:

596aac, 5cdfac

Parents:

4d1aef

git-author:

Frederik Heber <heber@…> (09/28/16 15:13:51)

git-committer:

Frederik Heber <heber@…> (09/30/16 15:51:42)

Message:

FIX: RegistryDeserializer stumbled over comments.

Files:

• src/Actions/WorldAction/StepWorldTimeAction.cpp (modified) (3 diffs)
• src/Actions/WorldAction/StepWorldTimeAction.def (modified) (1 diff)
• src/Potentials/RegistryDeserializer_impl.hpp (modified) (1 diff)
• tests/Python/AllActions/options.dat (modified) (1 diff)
• tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at (modified) (3 diffs)

src/Actions/WorldAction/StepWorldTimeAction.cpp

@@ -47 +47 @@
 using namespace MoleCuilder;
 
+// if both are given, we use backwards
+static int getSteps(const unsigned int _forward, const unsigned int _backward)
+{
+  int steps = 0;
+  if (_backward > 0)
+    steps = -_backward;
+  else
+    steps = _forward;
+
+  return steps;
+}
+
 // and construct the stuff
 #include "StepWorldTimeAction.def"
@@ -57 +69 @@
   WorldStepWorldTimeState *UndoState = new WorldStepWorldTimeState(oldtime, params);
 
-  if ((oldtime + params.steps.get()) < 0) {
+  const int steps = getSteps(params.steps_forward.get(), params.steps_backward.get());
+
+  if ((oldtime + steps) < 0) {
     ELOG(1, "Cannot step back before time step #0.");
     return Action::failure;
   }
-  World::getInstance().setTime(oldtime+params.steps.get());
+  World::getInstance().setTime(oldtime+steps);
   LOG(0, "Current time step is now: " << WorldTime::getTime() << ".");
   return ActionState::ptr(UndoState);
@@ -78 +92 @@
   WorldStepWorldTimeState *state = assert_cast<WorldStepWorldTimeState*>(_state.get());
 
-  World::getInstance().setTime(state->oldtime+state->params.steps.get());
+  const int steps = getSteps(
+      state->params.steps_forward.get(),
+      state->params.steps_backward.get());
+
+  World::getInstance().setTime(state->oldtime+steps);
   LOG(0, "Current time step is now: " << WorldTime::getTime() << ".");
 

src/Actions/WorldAction/StepWorldTimeAction.def

@@ -14 +14 @@
 // 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)(unsigned int)
+#define paramtokens ("steps-forward")("steps-backward")
+#define paramdescriptions ("how many steps to take forward or backward")("how many steps to take forward or backward")
+#define paramdefaults (PARAM_DEFAULT(1))(PARAM_DEFAULT(0))
+#define paramreferences (steps_forward)(steps_backward)
 #define paramvalids \
-(DummyValidator< int >())
+(DummyValidator< unsigned int >()) \
+(DummyValidator< unsigned int >())
 
 #define statetypes (unsigned int)

src/Potentials/RegistryDeserializer_impl.hpp

@@ -30 +30 @@
   while (serialized.good()) {
     getline(serialized, linestring);
+    const std::string comment("#");
+    if (linestring.find(comment) != std::string::npos) {
+      LOG(4, "DEBUG: Skipping comment line:"+linestring);
+      continue;
+    }
     const std::string delimiters("{}");
     const size_t delimitersBegin = linestring.find_first_of(delimiters);

tests/Python/AllActions/options.dat

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

tests/regression/WorldTime/StepWorldTime/testsuite-worldtime-step-world-time.at

@@ -21 +21 @@
 AT_KEYWORDS([worldtime step-world-time set-world-time])
 
-AT_CHECK([../../molecuilder --step-world-time 1], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder --step-world-time --steps-forward 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-world-time --steps-backward 2], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Current time step is now: 2" 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-world-time --steps-backward 2], 5, [stdout], [stderr])
 
 AT_CLEANUP
@@ -34 +34 @@
 AT_KEYWORDS([worldtime step-world-time 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 --steps-backward  1 --undo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Current time step is now again: 2" stdout], 0, [ignore], [ignore])
 
@@ -42 +42 @@
 AT_KEYWORDS([worldtime step-world-time 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 --steps-backward 1 --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([fgrep "Current time step is now: 1" stdout], 0, [ignore], [ignore])
 
 AT_CLEANUP
-
-
-