Changeset d40189 for src/Atom/AtomSet.hpp

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

61cc0f

Parents:

cbbb6a

git-author:

Frederik Heber <frederik.heber@…> (04/28/19 22:01:20)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies.

• added force and momentum calculation.
• TESTS: adapted test.ekin test file and integration/MolecularDynamics tests.
• DOCU: Adapted userguide for changed action.

File:

• src/Atom/AtomSet.hpp (modified) (4 diffs)

src/Atom/AtomSet.hpp

@@ -77 +77 @@
   double totalMass() const;
   double totalTemperatureAtStep(unsigned int step) const;
+  Vector totalForceAtStep(unsigned int step) const;
   Vector totalMomentumAtStep(unsigned int step) const;
+  Vector totalAbsoluteMomentumAtStep(unsigned int step) const;
+  Vector totalAbsoluteForceAtStep(unsigned int step) const;
 
   size_t getMaxTrajectorySize() const;
@@ -111 +114 @@
 
   template<class T>
+  struct absValueSum {
+    absValueSum(T (AtomInfo::*_f)() const,T startValue) :
+      f(_f),
+      value(startValue)
+    {}
+    T operator+(const AtomInfo *atom){
+      temp = (atom->*f)();
+      for (int i=0;i<NDIM;++i)
+        temp[i] = fabs(temp[i]);
+      return value + temp;
+    }
+    T operator=(T _value){
+      value = _value;
+      for (int i=0;i<NDIM;++i)
+        value[i] = fabs(value[i]);
+      return value;
+    }
+    T (AtomInfo::*f)() const;
+    T value;
+    T temp;
+  };
+
+  template<class T>
   struct valueMax {
     valueMax(T (AtomInfo::*_f)() const,T startValue) :
@@ -145 +171 @@
     T (AtomInfo::*f)(unsigned int) const;
     T value;
+  };
+
+  template<class T>
+  struct stepAbsValueSum {
+    stepAbsValueSum(unsigned int _step, T (AtomInfo::*_f)(unsigned int) const,T startValue) :
+      step(_step),
+      f(_f),
+      value(startValue)
+    {}
+    T operator+(const AtomInfo *atom){
+      temp = (atom->*f)(step);
+      for (int i=0;i<NDIM;++i)
+        temp[i] = fabs(temp[i]);
+      return value + temp;
+    }
+    T operator=(T _value){
+      value = _value;
+      for (int i=0;i<NDIM;++i)
+        value[i] = fabs(value[i]);
+      return value;
+    }
+    unsigned int step;
+    T (AtomInfo::*f)(unsigned int) const;
+    T value;
+    T temp;
   };
 };
@@ -208 +259 @@
           class iterator_type,
           class const_iterator_type>
+inline Vector AtomSetMixin<container_type,iterator_type,const_iterator_type>::totalAbsoluteMomentumAtStep(unsigned int step) const{
+  return accumulate(this->begin(),this->end(),stepAbsValueSum<Vector>(step,&AtomInfo::getMomentum,Vector())).value;
+}
+
+template <class container_type,
+          class iterator_type,
+          class const_iterator_type>
+inline Vector AtomSetMixin<container_type,iterator_type,const_iterator_type>::totalForceAtStep(unsigned int step) const{
+  return accumulate(this->begin(),this->end(),stepValueSum<Vector>(step,&AtomInfo::getAcceleration,Vector())).value;
+}
+
+template <class container_type,
+          class iterator_type,
+          class const_iterator_type>
+inline Vector AtomSetMixin<container_type,iterator_type,const_iterator_type>::totalAbsoluteForceAtStep(unsigned int step) const{
+  return accumulate(this->begin(),this->end(),stepAbsValueSum<Vector>(step,&AtomInfo::getAcceleration,Vector())).value;
+}
+
+template <class container_type,
+          class iterator_type,
+          class const_iterator_type>
 inline void AtomSetMixin<container_type,iterator_type,const_iterator_type>::sortByIds(){
   std::sort(this->begin(), this->end(),