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 |
|
---|
11 | // include config.h
|
---|
12 | #ifdef HAVE_CONFIG_H
|
---|
13 | #include <config.h>
|
---|
14 | #endif
|
---|
15 |
|
---|
16 |
|
---|
17 | #include "Actions/AtomsCalculation.hpp"
|
---|
18 | #include "Actions/Calculation_impl.hpp"
|
---|
19 |
|
---|
20 | using namespace MoleCuilder;
|
---|
21 |
|
---|
22 | template<typename T>
|
---|
23 | AtomsCalculation<T>::AtomsCalculation(boost::function<T(atom*)> _op,const ActionTrait &_trait,AtomDescriptor _descr) :
|
---|
24 | Calculation<std::vector<T> >(0,_trait),
|
---|
25 | descr(_descr),
|
---|
26 | op(_op)
|
---|
27 | {}
|
---|
28 |
|
---|
29 | template<typename T>
|
---|
30 | AtomsCalculation<T>::~AtomsCalculation(){
|
---|
31 | }
|
---|
32 |
|
---|
33 | template<typename T>
|
---|
34 | std::vector<T>* AtomsCalculation<T>::doCalc(){
|
---|
35 | World* world = World::getPointer();
|
---|
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();
|
---|
41 | for(World::internal_AtomIterator
|
---|
42 | iter=world->getAtomIter_internal(descr);
|
---|
43 | iter!=world->atomEnd_internal();
|
---|
44 | ++iter){
|
---|
45 |
|
---|
46 | Process::setCurrStep(iter.getCount());
|
---|
47 | res->push_back(op(*iter));
|
---|
48 | }
|
---|
49 | Process::stop();
|
---|
50 | return res;
|
---|
51 | }
|
---|
52 |
|
---|
53 | template<typename T>
|
---|
54 | Action* 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 |
|
---|
62 | template<typename T>
|
---|
63 | Dialog *AtomsCalculation<T>::fillDialog(Dialog *dialog){
|
---|
64 | ASSERT(dialog,"No Dialog given when filling action dialog");
|
---|
65 | return dialog;
|
---|
66 | }
|
---|
67 |
|
---|
68 | #endif /* ATOMSCALCULATION_IMPL_HPP_ */
|
---|