Changeset 01e6c5

Timestamp:

Sep 28, 2009, 6:43:02 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

4cbac2

Parents:

606dfb

Message:

Small fixes.

• FIX: atom::~atom(): Name is free'd
• config::Load(): MDSteps is set to 0 (switched off) if there is only one step
• vectorunittest.cpp: includes sorted in alphabetical order

Location:

molecuilder/src

Files:

• atom.cpp (modified) (1 diff)
• config.cpp (modified) (1 diff)
• vectorunittest.cpp (modified) (1 diff)

molecuilder/src/atom.cpp

@@ -61 +61 @@
 {
   Free((void **)&ComponentNr, "atom::~atom: *ComponentNr");
+  Free((void **)&Name, "atom::~atom: *Name");
 };
 

molecuilder/src/config.cpp

@@ -1010 +1010 @@
       repetition--;
       cout << "Found " << repetition << " trajectory steps." << endl;
-      mol->MDSteps = repetition;
+      if (repetition <= 1)  // if onyl one step, desactivate use of trajectories
+        mol->MDSteps = 0;
+      else
+        mol->MDSteps = repetition;
     } else {
       // find the maximum number of MD steps so that we may parse last one (Ion_Type1_1 must always be present, because is the first atom)

molecuilder/src/vectorunittest.cpp

@@ -13 +13 @@
 #include <cppunit/ui/text/TestRunner.h>
 
+#include "defs.hpp"
+#include "vector.hpp"
 #include "vectorunittest.hpp"
-#include "vector.hpp"
-#include "defs.hpp"
 
 /********************************************** Test classes **************************************/