Changes in src/Jobs/unittests/MPQCDataUnitTest.cpp [94d5ac6:4bc75d]

File:

• src/Jobs/unittests/MPQCDataUnitTest.cpp (modified) (5 diffs)

src/Jobs/unittests/MPQCDataUnitTest.cpp

@@ -46 +46 @@
 #include "MPQCDataUnitTest.hpp"
 
-#include "Jobs/MPQCCommandJob_MPQCData.hpp"
+#include "Jobs/MPQCData.hpp"
 
 #include "CodePatterns/Assert.hpp"
@@ -67 +67 @@
   data = new MPQCData;
 
-  data->energy = -37.3479855;
+  data->energies.total = -37.3479855;
   std::vector<double> force;
   std::vector< std::vector<double> > forces;
@@ -100 +100 @@
 
   // construct closer and closer pendant
-  otherData.energy = -37.3479855;
+  otherData.energies.total = -37.3479855;
   CPPUNIT_ASSERT( *data != otherData );
   std::vector<double> force;
@@ -117 +117 @@
 
   // change energy
-  otherData.energy = -4;
+  otherData.energies.total = -4;
   CPPUNIT_ASSERT( *data != otherData );
-  otherData.energy = -37.3479855;
+  otherData.energies.total = -37.3479855;
   CPPUNIT_ASSERT( *data == otherData );
 
@@ -129 +129 @@
 
   // check sensibility
-  otherData.energy -= 1e-1*std::numeric_limits<double>::epsilon();
+  otherData.energies.total -= 1e-1*std::numeric_limits<double>::epsilon();
   CPPUNIT_ASSERT( *data == otherData );
   otherData.forces[1][0] -= 1e-1*std::numeric_limits<double>::epsilon();