Changeset bd8b57 for src/Fragmentation/Summation/SetValues/unittests

Timestamp:

Oct 8, 2016, 7:25:46 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

f5d635

Parents:

e08108

git-author:

Frederik Heber <heber@…> (06/12/16 14:28:29)

git-committer:

Frederik Heber <heber@…> (10/08/16 19:25:46)

Message:

Extracted IndexedValue from IndexedVectors.

• we may now sum up indexed values of arbitrary type, i.e. an arbitrary class that fulfills a certain interface, and each instance connected to a specific index (within index sets).
• added detail::force where std::vector<double> is specialized for three components.
• IndexedVectors is now a specialization of IndexedValue for detail::force.
• adapated usage signatures in AnalyseFragmentationResultsAction, InterfaceVMGJob, and MPQCCommandJob.
• slight changes in IndexedVectorsUnitTest because boost::assign is no longer used for detail::force.

Location:

src/Fragmentation/Summation/SetValues/unittests

Files:

• IndexedVectorsUnitTest.cpp (modified) (9 diffs)
• IndexedVectorsUnitTest.hpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.cpp

@@ -47 +47 @@
 #include <boost/assign.hpp>
 
-
 #include "CodePatterns/Assert.hpp"
 
@@ -68 +67 @@
 
   // create two vector_t
-  ones += 1.,1.,1.;
-  twos += 2.,2.,2.;
-  threes += 3.,3.,3.;
-  CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, ones.size() );
-  CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, twos.size() );
-  CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, threes.size() );
-
-  // create vectors
-
-  IndexedVectors::vectors_t vectors;
-  vectors.push_back(ones);
-  vectors.push_back(twos);
-  IndexedVectors::vectors_t othervectors;
-  othervectors.push_back(threes);
-  othervectors.push_back(threes);
+  ones(1.,1.,1.);
+  twos(2.,2.,2.);
+  threes(3.,3.,3.);
+  CPPUNIT_ASSERT_EQUAL( IndexedVectors::value_t::FixedSize, ones.size() );
+  CPPUNIT_ASSERT_EQUAL( IndexedVectors::value_t::FixedSize, twos.size() );
+  CPPUNIT_ASSERT_EQUAL( IndexedVectors::value_t::FixedSize, threes.size() );
+
+  // create values
+
+  IndexedVectors::values_t values;
+  values.push_back(ones);
+  values.push_back(twos);
+  IndexedVectors::values_t othervalues;
+  othervalues.push_back(threes);
+  othervalues.push_back(threes);
 
   // create two indices
@@ -90 +89 @@
   otherindices += 1,3;
 
-  // create indexed vectors
-  ivectors = new IndexedVectors(indices, vectors);
-  otherivectors = new IndexedVectors(otherindices, othervectors);
+  // create indexed values
+  ivectors = new IndexedVectors(indices, values);
+  otherivectors = new IndexedVectors(otherindices, othervalues);
 }
 
@@ -102 +101 @@
 }
 
+static void checkValueInIndexedVectors(
+    const IndexedVectors &_vectors,
+    const IndexedVectors::index_t &_index,
+    const IndexedVectors::value_t &_compareto
+    )
+{
+  const IndexedVectors::indexedvalues_t &indexedvalues = _vectors.getValues();
+  IndexedVectors::indexedvalues_t::const_iterator iter = indexedvalues.find(_index);
+  CPPUNIT_ASSERT( iter != indexedvalues.end() );
+  CPPUNIT_ASSERT( _compareto == iter->second );
+}
 
 /** UnitTest for cstor's
@@ -110 +120 @@
   IndexedVectors::indices_t indices;
   indices += 1,-1,3;
-  IndexedVectors::vectors_t vectors;
-  vectors.push_back(ones);
-  vectors.push_back(twos);
-  vectors.push_back(threes);
-  IndexedVectors testivectors(indices, vectors);
-
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, testivectors.vectors.size() );
-  CPPUNIT_ASSERT( ones == testivectors.vectors[1] );
-  CPPUNIT_ASSERT( threes == testivectors.vectors[3] );
-  CPPUNIT_ASSERT( testivectors.vectors.find(-1) == testivectors.vectors.end() );
+  IndexedVectors::values_t values;
+  values.push_back(ones);
+  values.push_back(twos);
+  values.push_back(threes);
+  IndexedVectors testivectors(indices, values);
+
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, testivectors.getValues().size() );
+  checkValueInIndexedVectors(testivectors, 1, ones);
+  checkValueInIndexedVectors(testivectors, 3, threes);
+  CPPUNIT_ASSERT( testivectors.getValues().find(-1) == testivectors.getValues().end() );
 }
 
@@ -127 +137 @@
 {
   // safeguard initial sizes
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, ivectors->vectors.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, ivectors->getValues().size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->getValues().size() );
 
   // perform operation
@@ -134 +144 @@
 
   // check new and ole sizes
-  CPPUNIT_ASSERT_EQUAL( (size_t)3, ivectors->vectors.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)3, ivectors->getValues().size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->getValues().size() );
 
   // then check result
-  IndexedVectors::vector_t result( IndexedVectors::nullvector );
-  CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, result.size() );
-  for (size_t i=0; i<IndexedVectors::FixedSize; ++i)
+  IndexedVectors::value_t result;
+  CPPUNIT_ASSERT_EQUAL( IndexedVectors::value_t::FixedSize, result.size() );
+  for (size_t i=0; i<IndexedVectors::value_t::FixedSize; ++i)
     result[i] = ones[i] + threes[i];
-  for (IndexedVectors::indexedvectors_t::const_iterator iter = ivectors->vectors.begin();
-      iter != ivectors->vectors.end(); ++iter) {
-    CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, iter->second.size() );
+  for (IndexedVectors::indexedvalues_t::const_iterator iter = ivectors->getValues().begin();
+      iter != ivectors->getValues().end(); ++iter) {
+    CPPUNIT_ASSERT_EQUAL( IndexedVectors::value_t::FixedSize, iter->second.size() );
   }
-  CPPUNIT_ASSERT( result == ivectors->vectors[1] );
-  CPPUNIT_ASSERT( twos == ivectors->vectors[2] );
-  CPPUNIT_ASSERT( threes == ivectors->vectors[3] );
+  checkValueInIndexedVectors(*ivectors, 1, result);
+  checkValueInIndexedVectors(*ivectors, 2, twos);
+  checkValueInIndexedVectors(*ivectors, 3, threes);
 }
 
@@ -156 +166 @@
 {
   // safeguard initial sizes
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, ivectors->vectors.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, ivectors->getValues().size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->getValues().size() );
 
   // perform operation
@@ -163 +173 @@
 
   // check new and ole sizes
-  CPPUNIT_ASSERT_EQUAL( (size_t)3, ivectors->vectors.size() );
-  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)3, ivectors->getValues().size() );
+  CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->getValues().size() );
 
   // then check result
-  IndexedVectors::vector_t result( IndexedVectors::nullvector );
-  IndexedVectors::vector_t thirdresult( IndexedVectors::nullvector );
-  CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, result.size() );
-  for (size_t i=0; i<IndexedVectors::FixedSize; ++i) {
+  IndexedVectors::value_t result;
+  IndexedVectors::value_t thirdresult;
+  CPPUNIT_ASSERT_EQUAL( IndexedVectors::value_t::FixedSize, result.size() );
+  for (size_t i=0; i<IndexedVectors::value_t::FixedSize; ++i) {
     result[i] = ones[i] - threes[i];
     thirdresult[i] = -threes[i];
   }
-  for (IndexedVectors::indexedvectors_t::const_iterator iter = ivectors->vectors.begin();
-      iter != ivectors->vectors.end(); ++iter) {
-    CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, iter->second.size() );
+  for (IndexedVectors::indexedvalues_t::const_iterator iter = ivectors->getValues().begin();
+      iter != ivectors->getValues().end(); ++iter) {
+    CPPUNIT_ASSERT_EQUAL( IndexedVectors::value_t::FixedSize, iter->second.size() );
   }
-  CPPUNIT_ASSERT( result == ivectors->vectors[1] );
-  CPPUNIT_ASSERT( twos == ivectors->vectors[2] );
-  CPPUNIT_ASSERT( thirdresult == ivectors->vectors[3] );
+  checkValueInIndexedVectors(*ivectors, 1, result);
+  checkValueInIndexedVectors(*ivectors, 2, twos);
+  checkValueInIndexedVectors(*ivectors, 3, thirdresult);
 }
 

src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.hpp

@@ -41 +41 @@
       IndexedVectors *ivectors;
       IndexedVectors *otherivectors;
-      IndexedVectors::vector_t ones;
-      IndexedVectors::vector_t twos;
-      IndexedVectors::vector_t threes;
+      IndexedVectors::value_t ones;
+      IndexedVectors::value_t twos;
+      IndexedVectors::value_t threes;
 
 };