Changeset d40189 for src/Actions/MoleculeAction/SaveEnergiesAction.cpp

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/Actions/MoleculeAction/SaveEnergiesAction.cpp (moved) (moved from src/Actions/MoleculeAction/SaveTemperatureAction.cpp ) (6 diffs)

src/Actions/MoleculeAction/SaveEnergiesAction.cpp

@@ -3 +3 @@
  * Description: creates and alters molecular systems
  * Copyright (C)  2010-2012 University of Bonn. All rights reserved.
+ * Copyright (C) 2019  Frederik Heber
  * 
  *
@@ -22 +23 @@
 
 /*
- * SaveTemperatureAction.cpp
+ * SaveEnergiesAction.cpp
  *
  *  Created on: May 10, 2010
@@ -39 +40 @@
 #include "CodePatterns/Log.hpp"
 #include "CodePatterns/Verbose.hpp"
-#include "Dynamics/OutputTemperature.hpp"
+#include "Dynamics/OutputEnergies.hpp"
 #include "molecule.hpp"
 #include "World.hpp"
@@ -48 +49 @@
 #include <vector>
 
-#include "Actions/MoleculeAction/SaveTemperatureAction.hpp"
+#include "Actions/MoleculeAction/SaveEnergiesAction.hpp"
 
 using namespace MoleCuilder;
 
 // and construct the stuff
-#include "SaveTemperatureAction.def"
+#include "SaveEnergiesAction.def"
 #include "Action_impl_pre.hpp"
 /** =========== define the function ====================== */
-ActionState::ptr MoleculeSaveTemperatureAction::performCall() {
-  LOG(1, "Storing temperatures in " << params.temperaturefile.get() << ".");
+ActionState::ptr MoleculeSaveEnergiesAction::performCall() {
+  LOG(1, "Storing temperatures in " << params.energiesfile.get() << ".");
   ofstream output;
-  output.open(params.temperaturefile.get().string().c_str(), ios::trunc);
+  output.open(params.energiesfile.get().string().c_str(), ios::trunc);
   AtomSetMixin<std::vector<const atom *> > set =
       const_cast<const World &>(World::getInstance()).getSelectedAtoms();
   const size_t MDSteps = set.getMaxTrajectorySize();
-  OutputTemperature<std::vector<const atom *> > writer(set);
+  OutputEnergies<std::vector<const atom *> > writer(set);
   if (output.fail() || !writer((ofstream * const) &output, 0, MDSteps)) {
     STATUS("File could not be written.");
@@ -73 +74 @@
 }
 
-ActionState::ptr MoleculeSaveTemperatureAction::performUndo(ActionState::ptr _state) {
-//  MoleculeSaveTemperatureState *state = assert_cast<MoleculeSaveTemperatureState*>(_state.get());
+ActionState::ptr MoleculeSaveEnergiesAction::performUndo(ActionState::ptr _state) {
+//  MoleculeSaveEnergiesState *state = assert_cast<MoleculeSaveEnergiesState*>(_state.get());
 
 //  string newName = state->mol->getName();
@@ -82 +83 @@
 }
 
-ActionState::ptr MoleculeSaveTemperatureAction::performRedo(ActionState::ptr _state){
+ActionState::ptr MoleculeSaveEnergiesAction::performRedo(ActionState::ptr _state){
   // Undo and redo have to do the same for this action
   return performUndo(_state);
 }
 
-bool MoleculeSaveTemperatureAction::canUndo() {
+bool MoleculeSaveEnergiesAction::canUndo() {
   return false;
 }
 
-bool MoleculeSaveTemperatureAction::shouldUndo() {
+bool MoleculeSaveEnergiesAction::shouldUndo() {
   return false;
 }