source: src/Actions/Reaction_impl_pre.hpp@ 0d4168

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 0d4168 was af5384, checked in by Frederik Heber <heber@…>, 11 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: 10.4 KB
Line 
1/*
2 * Reaction_impl.hpp
3 *
4 * Created on: Oct 13, 2011
5 * Author: heber
6 */
7
8/** These macros define the following functions, necessary but repetitive for
9 * every Action:
10 * -# Dialog* fillDialog()
11 * -# action command (e.g. AnalysisMolecularVolume() )
12 * -# void getParametersfromValuStorage()
13 * -# struct Action...Parameters
14 *
15 * For this, the user has the define the following values, each with
16 * parenthesis, for the values/parameters the action needs
17 * -# paramtypes, e.g. (int)(double)
18 * -# paramtokens, e.g. ("Z")("length")
19 * -# paramreferences, e.g. (Z)(length)
20 * and for additional values/parameters to save in the state
21 * -# statetypes, e.g. (int)(double)
22 * -# statereferences, e.g. (Z)(length)
23 * and the name and category of the action
24 * -# CATEGORY, e.g. Analysis
25 * -# ACTIONNAME, e.g. MolecularVolume
26 */
27
28// include config.h
29#ifdef HAVE_CONFIG_H
30#include <config.h>
31#endif
32
33#include <boost/preprocessor/cat.hpp>
34#include <boost/preprocessor/comparison/equal.hpp>
35#include <boost/preprocessor/comparison/not_equal.hpp>
36#include <boost/preprocessor/debug/assert.hpp>
37#include <boost/preprocessor/iteration/local.hpp>
38#include <boost/preprocessor/punctuation/comma_if.hpp>
39#include <boost/preprocessor/seq/elem.hpp>
40#include <boost/preprocessor/seq/seq.hpp>
41#include <boost/preprocessor/seq/size.hpp>
42#include <boost/preprocessor/seq/transform.hpp>
43
44#include "Actions/ActionQueue.hpp"
45#include "Actions/toCLIString.hpp"
46#include "Actions/toPythonString.hpp"
47
48// some derived names: if CATEGORY is not given, we don't prefix with it
49#ifdef CATEGORY
50#define REACTION BOOST_PP_CAT(CATEGORY, BOOST_PP_CAT(ACTIONNAME, Action))
51#define COMMAND BOOST_PP_CAT(CATEGORY, ACTIONNAME)
52#define STATE BOOST_PP_CAT(CATEGORY, BOOST_PP_CAT(ACTIONNAME, State))
53#define PARAMS BOOST_PP_CAT(CATEGORY, BOOST_PP_CAT(ACTIONNAME, Parameters))
54#else
55#define REACTION BOOST_PP_CAT(ACTIONNAME, Action)
56#define COMMAND ACTIONNAME
57#define STATE BOOST_PP_CAT(ACTIONNAME, State)
58#define PARAMS BOOST_PP_CAT(ACTIONNAME, Parameters)
59#endif
60
61// check if no lists given
62#ifndef paramtypes
63#define MAXPARAMTYPES 0
64#else
65#define MAXPARAMTYPES BOOST_PP_SEQ_SIZE(paramtypes)
66#endif
67#ifndef statetypes
68#define MAXSTATETYPES 0
69#else
70#define MAXSTATETYPES BOOST_PP_SEQ_SIZE(statetypes)
71#endif
72
73// check user has given name and category
74#ifndef ACTIONNAME
75ERROR: No "ACTIONNAME" defined in: __FILE__
76#endif
77
78// calculate numbers and check whether all have same size
79#ifdef paramtokens
80BOOST_PP_ASSERT_MSG(BOOST_PP_EQUAL(MAXPARAMTYPES, BOOST_PP_SEQ_SIZE(paramtokens)),\
81 ERROR: There are not the same number of "paramtokens" and "paramtypes" in: __FILE__ \
82)
83#endif
84#ifdef paramreferences
85BOOST_PP_ASSERT_MSG(BOOST_PP_EQUAL(MAXPARAMTYPES, BOOST_PP_SEQ_SIZE(paramreferences)),\
86 ERROR: There are not the same number of "paramtokens" and "paramreferences" in: __FILE__ \
87)
88#endif
89
90#ifdef statetypes
91BOOST_PP_ASSERT_MSG(BOOST_PP_EQUAL(MAXSTATETYPES, BOOST_PP_SEQ_SIZE(statereferences)),\
92 ERROR: There are not the same number of "statetypes" and "statereferences" in: __FILE__ \
93)
94#endif
95
96// set the return type
97#ifndef returntype
98BOOST_PP_ASSERT_MSG(0,\
99 ERROR: No returntype is defined in __FILE__ \
100)
101#endif
102#define RETURNTYPE returntype
103
104// print a list of type ref followed by a separator, i.e. "int i;"
105#define initialiser_print(z,n,initialiserlist) \
106 BOOST_PP_SEQ_ELEM(n, initialiserlist) \
107 (BOOST_PP_CAT(_, BOOST_PP_SEQ_ELEM(n, initialiserlist))),
108
109// print a list of ref(_ref) followed by a separator, i.e. "id(_id),"
110#define type_print(z,n,TYPELIST, VARLIST, separator) \
111 BOOST_PP_SEQ_ELEM(n, TYPELIST) \
112 BOOST_PP_SEQ_ELEM(n, VARLIST)\
113 separator
114
115// print a list of type ref followed, i.e. "int i, double position"
116#define type_list(z,n,TYPELIST,VARLIST) \
117 BOOST_PP_COMMA_IF(n)\
118 BOOST_PP_SEQ_ELEM(n, TYPELIST) \
119 BOOST_PP_SEQ_ELEM(n, VARLIST)
120
121// prints dialog->query calls for paramtypes with tokens
122#define dialog_print(z,n,unused) \
123 dialog->query<\
124 BOOST_PP_SEQ_ELEM(n, paramtypes)\
125 >(\
126 BOOST_PP_SEQ_ELEM(n, paramtokens)\
127 , Traits.getDescription()\
128 );
129
130// prints command line call for this Action for paramtypes with tokens
131#define outputAsCLI_print(z,n,output) \
132 output << \
133 BOOST_PP_IF(n, " --", "--") \
134 << \
135 BOOST_PP_SEQ_ELEM(n, paramtokens) \
136 << " " << toCLIString(params. \
137 BOOST_PP_SEQ_ELEM(n, paramreferences) \
138 .get());
139
140// prints if statement to check two strings (paramtokens[n] vs. TOKEN)
141#define checkpresenttoken_print(z, n, TOKEN, booltoken) \
142 if ( std::string(\
143 BOOST_PP_SEQ_ELEM(n, paramtokens) )\
144 == getName()) \
145 booltoken = false;
146
147// prints command line call for this Action for paramtypes with tokens
148#define outputAsPython_print(z,n,output) \
149 output << \
150 BOOST_PP_IF(n, ", ", "") \
151 << "\"" << toPythonString(params. \
152 BOOST_PP_SEQ_ELEM(n, paramreferences) \
153 .get()) \
154 << "\"";
155
156// prints set/queryCurrentValue (command) for paramreferences and paramtokens
157#define value_print(z, n, container, prefix) \
158 prefix \
159 BOOST_PP_SEQ_ELEM(n, container)\
160 .set(\
161 BOOST_PP_SEQ_ELEM(n, container)\
162 );
163
164// prints set/queryCurrentValue (command) for paramreferences and paramtokens
165#define valuetype_print(z,n,container, types, prefix) \
166 prefix \
167 BOOST_PP_SEQ_ELEM(n, container) \
168 .setAsString( \
169 BOOST_PP_SEQ_ELEM(n, container) \
170 );
171
172#define stringtype std::string
173
174#define type2string(s, data, elem) \
175 stringtype
176
177
178#include "Actions/ActionRegistry.hpp"
179//#include "Actions/ActionTraits.hpp"
180#include "UIElements/Dialog.hpp"
181
182#ifdef paramtokens
183#define statenecessary 1
184#endif
185#ifndef statetokens
186#define statenecessary 1
187#endif
188
189namespace MoleCuilder {
190
191// =========== constructor ===========
192REACTION::REACTION () :
193 Reaction< RETURNTYPE >(ActionTraits< REACTION >())
194{}
195
196// =========== destructor ===========
197REACTION::~REACTION ()
198{
199 //std::cout << "Action REACTION is being destroyed." << std::endl;
200}
201
202// =========== clone Action ===========
203Action* REACTION::clone(enum QueryOptions flag) const
204{
205 if (flag == Interactive)
206 return new REACTION();
207 else
208 return new REACTION(*this);
209}
210
211// =========== fill a dialog ===========
212Dialog* REACTION::fillDialog(Dialog *dialog) {
213 ASSERT(dialog,"No Dialog given when filling actionname's dialog");
214#if BOOST_PP_EQUAL(MAXPARAMTYPES,0)
215 dialog->queryEmpty(TOKEN, Traits.getDescription());
216#else
217#define BOOST_PP_LOCAL_MACRO(n) dialog_print(~, n, ~)
218#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
219#include BOOST_PP_LOCAL_ITERATE()
220#endif
221 return dialog;
222};
223
224// =========== output as CLI ===========
225void REACTION::outputAsCLI(std::ostream &ost) const {
226 // check whether TOKEN is also an option
227 // is a bit ugly as preprocessor cannot compare strings
228 bool status = true;
229#if defined paramtokens && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
230#define BOOST_PP_LOCAL_MACRO(n) checkpresenttoken_print(~, n, TOKEN, status)
231#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
232#include BOOST_PP_LOCAL_ITERATE()
233#endif
234 if (status) {
235 ost << "--" << TOKEN;
236#if defined paramtypes && defined paramreferences && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
237 ost << " ";
238#endif
239 }
240 // then print option along with each argument if set
241#if defined paramtypes && defined paramreferences && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
242#define BOOST_PP_LOCAL_MACRO(n) outputAsCLI_print(~, n, ost)
243#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
244#include BOOST_PP_LOCAL_ITERATE()
245#endif
246}
247
248// =========== output as PYTHTON ===========
249void REACTION::outputAsPython(std::ostream &ost, const std::string &prefix) const {
250 // print prefix and action command
251 ost << prefix << "." << BOOST_PP_STRINGIZE( COMMAND ) << "(";
252 // then print option along with each argument if set
253#if defined paramtypes && defined paramreferences && BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
254#define BOOST_PP_LOCAL_MACRO(n) outputAsCLI_print(~, n, ost)
255#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
256#include BOOST_PP_LOCAL_ITERATE()
257#endif
258 ost << ")" << std::endl;
259}
260
261// =========== command for calling action directly ===========
262RETURNTYPE COMMAND(
263#if defined paramtypes && defined paramreferences
264#define BOOST_PP_LOCAL_MACRO(n) type_list(~, n, paramtypes, paramreferences)
265#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
266#include BOOST_PP_LOCAL_ITERATE()
267#endif
268)
269{
270 Action *ToCall = ActionQueue::getInstance().getActionByName( TOKEN ); //->clone(params);
271 //REACTION::PARAMS params;
272#if BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
273#define BOOST_PP_LOCAL_MACRO(n) value_print(~, n, setCurrentValue, )
274#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
275#include BOOST_PP_LOCAL_ITERATE()
276#endif
277 ActionQueue::getInstance().queueAction( ToCall, Action::NonInteractive);
278 RETURNTYPE result;
279 try {
280 const Reaction< RETURNTYPE > & resultaction =
281 static_cast<const Reaction< RETURNTYPE > &>(ActionQueue::getInstance().getLastAction());
282 ASSERT( resultaction.hasResult (),
283 " _COMMAND - result is not done yet?");
284 result = resultaction.getResult();
285 } ASSERT_NOCATCH(" COMMAND - static cast to Reaction type failed.");
286 return result;
287};
288
289RETURNTYPE BOOST_PP_CAT( COMMAND, _stringargs)(
290#if defined paramtypes && defined paramreferences
291#define BOOST_PP_LOCAL_MACRO(n) type_list(~, n, BOOST_PP_SEQ_TRANSFORM( type2string, , paramtypes), paramreferences)
292#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
293#include BOOST_PP_LOCAL_ITERATE()
294#endif
295 ) {
296 Action *ToCall = ActionQueue::getInstance().getActionByName( TOKEN ); //->clone(params);
297 //REACTION::PARAMS params;
298#if BOOST_PP_NOT_EQUAL(MAXPARAMTYPES,0)
299#define BOOST_PP_LOCAL_MACRO(n) valuetype_print(~, n, setCurrentValueByString, )
300#define BOOST_PP_LOCAL_LIMITS (0, MAXPARAMTYPES-1)
301#include BOOST_PP_LOCAL_ITERATE()
302#endif
303 ActionQueue::getInstance().queueAction( ToCall, Action::NonInteractive);
304 RETURNTYPE result;
305 try {
306 const Reaction< RETURNTYPE > & resultaction =
307 static_cast<const Reaction< RETURNTYPE > &>(ActionQueue::getInstance().getLastAction());
308 ASSERT( resultaction.hasResult (),
309 " _COMMAND - result is not done yet?");
310 result = resultaction.getResult();
311 } ASSERT_NOCATCH(" COMMAND - static cast to Reaction type failed.");
312 return result;
313};
314
315}
316
317// free up defines
318#undef paramtypes
319#undef paramtokens
320#undef paramreferences
321#undef MAXPARAMTYPES
322
323#undef returntype
324#undef RETURNTYPE
325
326#undef type2string
327#undef stringtype
328#undef initialiser_print
329#undef type_print
330#undef type_list
331#undef dialog_print
332#undef value_print
333#undef valuetype_print
334
335#undef REACTION
336#undef COMMAND
337#undef PARAMS
338#undef STATE
339
340#undef ACTIONNAME
341#undef CATEGORY
342#undef TOKEN
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