source: src/Helpers/helpers.hpp@ 1f91f4

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 1f91f4 was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 4.0 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 "Helpers/defs.hpp"
21#include "CodePatterns/Log.hpp"
22
23/********************************************** definitions *********************************/
24
25/********************************************** helpful functions *********************************/
26
27// taken out of TREMOLO
28/*@-namechecks@*/
29#ifndef __GNUC__
30# undef __attribute__
31# define __attribute__(x)
32#endif
33/*@=namechecks@*/
34
35/* Behandelt aufgetretene Fehler. error ist der Fehlertyp(enum Errors)
36 void *SpecialData ist ein untypisierter Zeiger auf Spezielle Daten zur Fehlerbehandlung.
37 Man koennte auch noch einen Zeiger auf eine Funktion uebergeben */
38extern void /*@exits@*/ debug(const char *output);
39 //__attribute__ ((__return__));
40#define debug(data) debug_in((data), __FILE__, __LINE__)
41
42extern void /*@exits@*/ debug_in(const char *output,
43 const char *file, const int line);
44 //__attribute__ ((__return__));
45
46typedef enum {
47 Minus = -1,
48 Zero = 0,
49 Plus = +1
50} sign_t;
51
52char *FixedDigitNumber(const int FragmentNumber, const int digits);
53void performCriticalExit();
54sign_t sign(double value);
55
56/********************************************** helpful template functions *********************************/
57
58
59/** Creates a lookup table for true father's Atom::Nr -> atom ptr.
60 * \param *start begin of chain list
61 * \paran *end end of chain list
62 * \param **Lookuptable pointer to return allocated lookup table (should be NULL on start)
63 * \param count optional predetermined size for table (otherwise we set the count to highest true father id)
64 * \return true - success, false - failure
65 */
66template <typename T> bool CreateFatherLookupTable(T *start, T *end, T **&LookupTable, int count = 0)
67{
68 bool status = true;
69 T *Walker = NULL;
70 int AtomNo;
71
72 if (LookupTable != NULL) {
73 DoeLog(0) && (eLog() << Verbose(0) << "Pointer for Lookup table is not NULL! Aborting ..." <<endl);
74 return false;
75 }
76
77 // count them
78 if (count == 0) {
79 Walker = start;
80 while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron
81 Walker = Walker->next;
82 count = (count < Walker->GetTrueFather()->nr) ? Walker->GetTrueFather()->nr : count;
83 }
84 }
85 if (count <= 0) {
86 DoeLog(1) && (eLog() << Verbose(1) << "Count of lookup list is 0 or less." << endl);
87 return false;
88 }
89
90 // allocate and fill
91 LookupTable = new T*[count];
92 if (LookupTable == NULL) {
93 DoeLog(0) && (eLog()<< Verbose(0) << "LookupTable memory allocation failed!" << endl);
94 performCriticalExit();
95 status = false;
96 } else {
97 Walker = start;
98 while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron
99 Walker = Walker->next;
100 AtomNo = Walker->GetTrueFather()->nr;
101 if ((AtomNo >= 0) && (AtomNo < count)) {
102 //*out << "Setting LookupTable[" << AtomNo << "] to " << *Walker << endl;
103 LookupTable[AtomNo] = Walker;
104 } else {
105 DoeLog(2) && (eLog() << Verbose(2) << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl);
106 status = false;
107 break;
108 }
109 }
110 }
111
112 return status;
113};
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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