source: src/Actions/AtomsCalculation_impl.hpp@ 72b6d7

Candidate_v1.7.0 stable
Last change on this file since 72b6d7 was af5384, checked in by Frederik Heber <heber@…>, 12 years ago

Actions can now clone() and split off prepare() from call().

  • ActionQueue now separates call phase into clone(), prepare(), and call().
  • ActionQueue's dstor releases Actions in deque.
  • CurrentAction is an index as push_back always invalidates iterator.
  • ActionQueue_t is now a simple vector of ptrs.
  • call() is now non-interactive, (maybe) interactive part is placed in prepare() where dialogs are used to fill parameters.
  • only fully prepared Actions are placed in ActionQueue.
  • ActionQueue obtains action instances from Registry, copies, prepares them, and places them in the queue.
  • Action::clone() gets QueryOptions as param. This lets us either clone without params or really copy the instance.
  • If action is called as COMMAND, params have been filled already.
  • Reactions require a ActionQueue::getLastAction() to actually obtain result of (cloned) Action.
  • FIX: Calculation now has const has...() and getResult().
  • Property mode set to 100644
File size: 1.5 KB
RevLine 
[b54ac8]1/*
2 * AtomsCalculation_impl.hpp
3 *
4 * Created on: Feb 19, 2010
5 * Author: crueger
6 */
7
8#ifndef ATOMSCALCULATION_IMPL_HPP_
9#define ATOMSCALCULATION_IMPL_HPP_
10
[56f73b]11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
[b54ac8]17#include "Actions/AtomsCalculation.hpp"
18#include "Actions/Calculation_impl.hpp"
19
[ce7fdc]20using namespace MoleCuilder;
[b54ac8]21
22template<typename T>
[3139b2]23AtomsCalculation<T>::AtomsCalculation(boost::function<T(atom*)> _op,const ActionTrait &_trait,AtomDescriptor _descr) :
[126867]24 Calculation<std::vector<T> >(0,_trait),
[ead4e6]25 descr(_descr),
26 op(_op)
[b54ac8]27{}
28
29template<typename T>
30AtomsCalculation<T>::~AtomsCalculation(){
31}
32
33template<typename T>
34std::vector<T>* AtomsCalculation<T>::doCalc(){
[23b547]35 World* world = World::getPointer();
[b54ac8]36 int steps = world->numAtoms();
37 std::vector<T> *res = new std::vector<T>();
38 res->reserve(steps);
39 Process::setMaxSteps(steps);
40 Process::start();
[fa0b18]41 for(World::internal_AtomIterator
42 iter=world->getAtomIter_internal(descr);
43 iter!=world->atomEnd_internal();
44 ++iter){
45
[b54ac8]46 Process::setCurrStep(iter.getCount());
47 res->push_back(op(*iter));
48 }
49 Process::stop();
50 return res;
51}
52
[af5384]53template<typename T>
54Action* AtomsCalculation<T>::clone(enum Action::QueryOptions flag) const
55{
56 if (flag == Action::Interactive)
57 return new AtomsCalculation<T>(op, Action::Traits, descr);
58 else
59 return new AtomsCalculation<T>(*this);
60}
61
[047878]62template<typename T>
63Dialog *AtomsCalculation<T>::fillDialog(Dialog *dialog){
64 ASSERT(dialog,"No Dialog given when filling action dialog");
65 return dialog;
66}
[b54ac8]67
68#endif /* ATOMSCALCULATION_IMPL_HPP_ */
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