Changeset 6dea43

Timestamp:

Apr 24, 2008, 5:03:14 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Branches:

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

Children:

13aab9

Parents:

a16756

Message:

ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included

Misunderstanding of DHAVE_CONFIG_H lead to the believe it would get included also automatically. Now, helpers.hpp and parser.hpp both have it included if HAVE_CONFIG_H is present. Consequently, ADDHYDROGEN and HAVE_DEBUG now work.

Location:

src

Files:

• helpers.hpp (modified) (1 diff)
• molecules.hpp (modified) (1 diff)
• parser.cpp (modified) (3 diffs)
• parser.hpp (modified) (2 diffs)

src/helpers.hpp

@@ -20 +20 @@
 
 #include "defs.hpp"
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
 
 /********************************************** helpful functions *********************************/

src/molecules.hpp

@@ -19 +19 @@
 #include <set>
 #include <deque>
-
-// system specific headers
-#include <time.h>
-
 
 #include "helpers.hpp"

src/parser.cpp

@@ -5 +5 @@
  */
 
-using namespace std;
-
 // ======================================= INCLUDES ==========================================
 
@@ -19 +17 @@
  */
 #ifdef HAVE_INLINE
-inline
+inline bool FilePresent(const char *filename)
+#else
+bool FilePresent(const char *filename)
 #endif
-bool FilePresent(const char *filename)
 {
   ifstream input;
@@ -39 +38 @@
  * \return given inputdir is valid
  */
-#ifdef HAVE_INLINE
-inline
-#endif
 bool TestParams(int argc, char **argv)
 {

src/parser.hpp

@@ -9 +9 @@
 #define PARSING_HPP_
 
+using namespace std;
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 // ======================================= DEFINES ==========================================
 
-#define MYEPSILON 1e-13
 #define FactorsFile "BondFragmentTE-Factors.dat"
 #define ForcesFile "BondFragmentForces-Factors.dat"
@@ -26 +32 @@
 
 #ifdef HAVE_INLINE
-inline
+inline bool FilePresent(const char *filename);
+#else
+bool FilePresent(const char *filename);
 #endif
-bool FilePresent(const char *filename);
 
-#ifdef HAVE_INLINE
-inline
-#endif
 bool TestParams(int argc, char **argv);
+
 
 // ======================================= CLASS MatrixContainer =============================