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 943d02 was 14de469, checked in by Frederik Heber <heber@…>, 17 years ago |
-initial commit
-Minimum set of files needed from ESPACK SVN repository
-Switch to three tantamount package parts instead of all relating to pcp (as at some time Ralf's might find inclusion as well)
|
-
Property mode
set to
100644
|
File size:
1.8 KB
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1 | /** \file helpers.hpp
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2 | *
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3 | * Declaration of some auxiliary functions for memory dis-/allocation and so on
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4 | */
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5 |
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6 | #ifndef HELPERS_HPP_
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7 | #define HELPERS_HPP_
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8 |
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9 | using namespace std;
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10 |
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11 | #include <iostream>
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12 | #include <iomanip>
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13 | #include <fstream>
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14 | #include <sstream>
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15 | #include <math.h>
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16 | #include <string>
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17 | #include <stdio.h>
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18 | #include <stdlib.h>
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19 | #include <time.h>
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20 |
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21 | #include "defs.hpp"
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22 |
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23 | /********************************************** helpful functions *********************************/
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24 |
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25 | double ask_value(const char *text);
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26 | bool check_bounds(double *x, double *cell_size);
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27 | void bound(double *b, double lower_bound, double upper_bound);
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28 | void flip(double *x, double *y);
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29 | int pot(int base, int n);
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30 | void * Malloc(size_t size, const char* output);
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31 | void * Calloc(size_t size, const char* output);
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32 | void * ReAlloc(void * OldPointer, size_t size, const char* output);
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33 | char* MallocString(size_t size, const char* output);
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34 | void Free(void ** buffer, const char* output);
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35 | char *FixedDigitNumber(const int FragmentNumber, const int digits);
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36 |
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37 | /********************************************** helpful structures *********************************/
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38 |
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39 | /************************************* Class Verbose & Binary *******************************/
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40 |
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41 | /** Verbose is an IO manipulator, that writes tabs according to \a Verbosity level.
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42 | */
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43 | class Verbose
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44 | {
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45 | public:
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46 | Verbose(int value) : Verbosity(value) { }
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47 |
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48 | ostream& print (ostream &ost) const;
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49 | private:
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50 | int Verbosity;
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51 | };
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52 |
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53 | ostream& operator<<(ostream& ost,const Verbose& m);
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54 |
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55 | /** Binary is an IO manipulator, that writes 0 and 1 according to number \a Binary.
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56 | */
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57 | class Binary
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58 | {
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59 | public:
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60 | Binary(int value) : BinaryNumber(value) { }
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61 |
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62 | ostream& print (ostream &ost) const;
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63 | private:
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64 | int BinaryNumber;
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65 | };
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66 |
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67 | ostream& operator<<(ostream& ost,const Binary& m);
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68 |
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69 |
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70 |
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71 | #endif /*HELPERS_HPP_*/
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