source: src/Helpers/fast_functions.hpp@ 0a4f7f

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 0a4f7f was 0a4f7f, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Made data internal data-structure of vector class private

  • Replaced occurences of access to internals with operator
  • moved Vector-class into LinAlg-Module
  • Reworked Vector to allow clean modularization
  • Added Plane class to describe arbitrary planes in 3d space
  • Property mode set to 100644
File size: 1.8 KB
Line 
1/*
2 * fast_functions.hpp
3 *
4 * Created on: Apr 1, 2010
5 * Author: crueger
6 */
7
8#ifndef FAST_FUNCTIONS_HPP_
9#define FAST_FUNCTIONS_HPP_
10
11/**
12 * !@file
13 * This file contains several functions that need to be very fast and which are inlined for this
14 * reason.
15 *
16 * Warning: do not forget inline keyword for functions in this file to avoid multiple definitions!
17 */
18
19/********************************* Functions ************************************************/
20
21/** hard-coded determinant of a 3x3 matrix.
22 * \param a[9] matrix
23 * \return \f$det(a)\f$
24 */
25inline double RDET3(const double a[NDIM*NDIM])
26{
27 return ((a)[0]*(a)[4]*(a)[8] + (a)[3]*(a)[7]*(a)[2] + (a)[6]*(a)[1]*(a)[5] - (a)[2]*(a)[4]*(a)[6] - (a)[5]*(a)[7]*(a)[0] - (a)[8]*(a)[1]*(a)[3]);
28};
29
30/** hard-coded determinant of a 2x2 matrix.
31 * \param a[4] matrix
32 * \return \f$det(a)\f$
33 */
34inline double RDET2(const double a[4])
35{
36 return ((a[0])*(a[3])-(a[1])*(a[2]));
37};
38
39/** hard-coded determinant of a 2x2 matrix.
40 * \param a0 (0,0) entry of matrix
41 * \param a1 (0,1) entry of matrix
42 * \param a2 (1,0) entry of matrix
43 * \param a3 (1,1) entry of matrix
44 * \return \f$det(a)\f$
45 */
46inline double RDET2(const double a0, const double a1, const double a2, const double a3)
47{
48 return ((a0)*(a3)-(a1)*(a2));
49};
50
51/** Returns the power of \a n with respect to \a base.
52 * \param base basis
53 * \param n power
54 * \return \f$base^n\f$
55 */
56inline int pot(int base, int n)
57{
58 int res = 1;
59 int j;
60 for (j=n;j--;)
61 res *= base;
62 return res;
63};
64
65/*************************** Templatized functions ************************************/
66
67/** Flips two values.
68 * \param x first value
69 * \param y second value
70 */
71template <typename T>
72inline void flip(T &x, T &y)
73{
74 T tmp;
75 tmp = x;
76 x = y;
77 y = tmp;
78};
79
80#endif /* FAST_FUNCTIONS_HPP_ */
Note: See TracBrowser for help on using the repository browser.