source: src/helpers.hpp@ a7b761b

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 a7b761b was a7b761b, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Merge branch 'MoleculeStartEndSwitch' into StructureRefactoring

Conflicts:

molecuilder/src/Helpers/Assert.cpp
molecuilder/src/Helpers/Assert.hpp
molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/Patterns/Cacheable.hpp
molecuilder/src/Patterns/Observer.cpp
molecuilder/src/Patterns/Observer.hpp
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule.hpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/ObserverTest.cpp
molecuilder/src/unittests/ObserverTest.hpp

  • Property mode set to 100644
File size: 3.4 KB
Line 
1/** \file helpers.hpp
2 *
3 * Declaration of some auxiliary functions for memory dis-/allocation and so on
4 */
5
6#ifndef HELPERS_HPP_
7#define HELPERS_HPP_
8
9using namespace std;
10
11/*********************************************** includes ***********************************/
12
13// include config.h
14#ifdef HAVE_CONFIG_H
15#include <config.h>
16#endif
17
18#include <fstream>
19
20#include "defs.hpp"
21#include "log.hpp"
22#include "memoryallocator.hpp"
23
24/********************************************** definitions *********************************/
25
26/********************************************** helpful functions *********************************/
27
28// taken out of TREMOLO
29/*@-namechecks@*/
30#ifndef __GNUC__
31# undef __attribute__
32# define __attribute__(x)
33#endif
34/*@=namechecks@*/
35
36/* Behandelt aufgetretene Fehler. error ist der Fehlertyp(enum Errors)
37 void *SpecialData ist ein untypisierter Zeiger auf Spezielle Daten zur Fehlerbehandlung.
38 Man koennte auch noch einen Zeiger auf eine Funktion uebergeben */
39extern void /*@exits@*/ debug(const char *output);
40 //__attribute__ ((__return__));
41#define debug(data) debug_in((data), __FILE__, __LINE__)
42
43extern void /*@exits@*/ debug_in(const char *output,
44 const char *file, const int line);
45 //__attribute__ ((__return__));
46
47double ask_value(const char *text);
48bool check_bounds(double *x, double *cell_size);
49void bound(double *b, double lower_bound, double upper_bound);
50int CountLinesinFile(ifstream &InputFile);
51char *FixedDigitNumber(const int FragmentNumber, const int digits);
52bool IsValidNumber( const char *string);
53int CompareDoubles (const void * a, const void * b);
54double * ReturnFullMatrixforSymmetric(const double * const cell_size);
55double * InverseMatrix(const double * const A);
56void performCriticalExit();
57
58/********************************************** helpful template functions *********************************/
59
60
61/** returns greater of the two values.
62 * \param x first value
63 * \param y second value
64 * \return greater of the two (by operator>())
65 */
66template <typename T> T Max(T x, T y)
67{
68 if (x > y)
69 return x;
70 else return y;
71};
72
73/** returns smaller of the two values.
74 * \param x first value
75 * \param y second value
76 * \return smaller of the two (by operator<())
77 */
78template <typename T> T Min(T x, T y)
79{
80 if (x < y)
81 return x;
82 else return y;
83};
84
85/** Frees a two-dimensional array.
86 * \param *ptr pointer to array
87 * \param dim first dim of array
88 */
89template <typename X> void Free2DArray(X **ptr, int dim)
90{
91 int i;
92 if (ptr != NULL) {
93 for(i=dim;i--;)
94 if (ptr[i] != NULL)
95 free(ptr[i]);
96 free(ptr);
97 }
98};
99
100template <typename T> void Increment(T *value, T *inc)
101{
102 *value += *inc;
103};
104
105template <typename T> void AbsoluteValue(T *value, T *abs)
106{
107 *value = *abs;
108};
109
110template <typename T> void IncrementalAbsoluteValue(T *value, T *abs)
111{
112 *value = *abs;
113 (*abs) += 1;
114};
115
116#define PLURAL_S(v) (((v)==1)?"":"s")
117
118// this is to allow different modes of access for
119// maps and sets
120template<typename Res,typename T>
121struct _take{
122 Res get(T value) const;
123};
124
125// if we have a set,vector etc we can directly access the result
126template<typename Res>
127struct _take<Res,Res>{
128 static inline Res get(Res value){
129 return value;
130 }
131};
132
133// if we have a map we have to access the second part of
134// the pair
135template<typename Res,typename T1>
136struct _take<Res,std::pair<T1,Res> >{
137 static inline Res get(std::pair<T1,Res> value){
138 return value.second;
139 }
140};
141
142#endif /*HELPERS_HPP_*/
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