Changeset 0ea063


Ignore:
Timestamp:
Oct 19, 2014, 5:08:51 PM (11 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, Candidate_v1.7.0, 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:
9e1bfb
Parents:
f1eabd
git-author:
Frederik Heber <heber@…> (09/12/14 07:54:12)
git-committer:
Frederik Heber <heber@…> (10/19/14 17:08:51)
Message:

Extracted SavePotentialsAction.

  • PotentialTrainer::StorePotentials removed.
  • Fit...Actions do not store anymore.
  • TESTFIX: potential regression tests now use save-potentials and compare against stored file.
Files:
3 added
11 edited

Legend:

Unmodified
Added
Removed

  • doc/userguide/userguide.xml

    rf1eabd r0ea063  
    21712171        </section>
    21722172
     2173        <section xml:id='potentials.save-potential'>
     2174          <title xml:id='potentials.save-potential.title'>Saving an
     2175          empirical potentials file</title>
     2176
     2177          <para>The opposite to parse-potentials is save-potentials that writes
     2178          every potential currently known to the PotentialRegistry to the given
     2179          file along with the currently fitted parameters</para>
     2180
     2181          <programlisting>
     2182                ... --save-potentials water.potentials
     2183          </programlisting>
     2184
     2185          <note>Again, only the <productname>TREMOLO</productname> potential
     2186          format is understood currently and is written.</note>
     2187        </section>
    21732188
    21742189        <section xml:id='potentials.fit-particle-charges'>

  • src/Actions/GlobalListOfActions.hpp

    rf1eabd r0ea063  
    8585  (PotentialParsePotentials) \
    8686  (PotentialSaveHomologies) \
     87  (PotentialSavePotentials) \
    8788  (ParserParseTremoloPotentials) \
    8889  (ParserSaveSelectedAtomsAsExtTypes) \

  • src/Actions/Makefile.am

    rf1eabd r0ea063  
    352352  Actions/PotentialAction/ParseHomologiesAction.cpp \
    353353  Actions/PotentialAction/ParsePotentialsAction.cpp \
    354   Actions/PotentialAction/SaveHomologiesAction.cpp
     354  Actions/PotentialAction/SaveHomologiesAction.cpp \
     355  Actions/PotentialAction/SavePotentialsAction.cpp
    355356POTENTIALACTIONHEADER = \
    356357  Actions/PotentialAction/FitParticleChargesAction.hpp \
    357358  Actions/PotentialAction/ParseHomologiesAction.hpp \
    358359  Actions/PotentialAction/ParsePotentialsAction.hpp \
    359   Actions/PotentialAction/SaveHomologiesAction.hpp
     360  Actions/PotentialAction/SaveHomologiesAction.hpp \
     361  Actions/PotentialAction/SavePotentialsAction.hpp
    360362POTENTIALACTIONDEFS = \
    361363  Actions/PotentialAction/FitParticleChargesAction.def  \
    362364  Actions/PotentialAction/ParseHomologiesAction.def \
    363365  Actions/PotentialAction/ParsePotentialsAction.def \
    364   Actions/PotentialAction/SaveHomologiesAction.def
     366  Actions/PotentialAction/SaveHomologiesAction.def \
     367  Actions/PotentialAction/SavePotentialsAction.def
    365368
    366369if CONDLEVMAR

  • src/Actions/PotentialAction/FitCompoundPotentialAction.cpp

    rf1eabd r0ea063  
    103103  }
    104104
    105   // store the potentials
    106   if (!params.potential_file.get().string().empty()) {
    107     PotentialTrainer::storePotentials(params.potential_file.get());
    108   }
    109 
    110105  return Action::success;
    111106}

  • src/Actions/PotentialAction/FitCompoundPotentialAction.def

    rf1eabd r0ea063  
    2323// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    2424// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
    25 #define paramtypes (boost::filesystem::path)(boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)
    26 #define paramtokens ("training-file")("potential-file")("fragment-charges")("take-best-of")("set-threshold")
    27 #define paramdescriptions ("optional file to write training data to")("potential file specifying multiple potentials to fit")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
    28 #define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
    29 #define paramreferences (training_file)(potential_file)(fragment)(best_of_howmany)(threshold)
     25#define paramtypes (boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)
     26#define paramtokens ("training-file")("fragment-charges")("take-best-of")("set-threshold")
     27#define paramdescriptions ("optional file to write training data to")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
     28#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
     29#define paramreferences (training_file)(fragment)(best_of_howmany)(threshold)
    3030#define paramvalids \
    3131(DummyValidator<boost::filesystem::path>()) \
    32 (FileSuffixValidator("potentials")) \
    3332(STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \
    3433(PositiveValidator<unsigned int>()) \

  • src/Actions/PotentialAction/FitPotentialAction.cpp

    rf1eabd r0ea063  
    154154  }
    155155
    156   // store the potentials
    157   // print fitted potentials
    158   std::stringstream potentials;
    159   PotentialSerializer serialize(potentials);
    160   serialize();
    161   LOG(1, "STATUS: Resulting parameters are " << std::endl << potentials.str());
    162   if (!params.potential_file.get().string().empty()) {
    163     PotentialTrainer::storePotentials(params.potential_file.get());
    164   }
    165 
    166156  return Action::success;
    167157}

  • src/Actions/PotentialAction/FitPotentialAction.def

    rf1eabd r0ea063  
    1818#include "Parameters/Validators/Specific/ElementValidator.hpp"
    1919#include "Parameters/Validators/Specific/EmptyStringValidator.hpp"
    20 #include "Parameters/Validators/Specific/FileSuffixValidator.hpp"
    21 #include "Parameters/Validators/Specific/FilePresentValidator.hpp"
    22 #include "Parameters/Validators/Specific/FileSuffixValidator.hpp"
    2320#include "Parameters/Validators/Specific/PotentialTypeValidator.hpp"
    2421
    … …  
    2623// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    2724// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
    28 #define paramtypes (boost::filesystem::path)(boost::filesystem::path)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)
    29 #define paramtokens ("training-file")("potential-file")("potential-type")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")
    30 #define paramdescriptions ("optional file to write training data to")("optional potential file to wrote resulting potentials to")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
    31 #define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
    32 #define paramreferences (training_file)(potential_file)(potentialtype)(charges)(fragment)(best_of_howmany)(threshold)
     25#define paramtypes (boost::filesystem::path)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)
     26#define paramtokens ("training-file")("potential-type")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")
     27#define paramdescriptions ("optional file to write training data to")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")
     28#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))
     29#define paramreferences (training_file)(potentialtype)(charges)(fragment)(best_of_howmany)(threshold)
    3330#define paramvalids \
    3431(DummyValidator<boost::filesystem::path>()) \
    35 (!FilePresentValidator() || FileSuffixValidator("potentials")) \
    3632(PotentialTypeValidator()) \
    3733(STLVectorValidator< std::vector<const element *> >(0,99, ElementValidator())) \

  • src/Potentials/PotentialTrainer.cpp

    rf1eabd r0ea063  
    167167}
    168168
    169 void PotentialTrainer::storePotentials(
    170     const boost::filesystem::path &_potentialfile
    171     )
    172 {
    173   // print fitted potentials
    174   std::stringstream potentials;
    175   PotentialSerializer serialize(potentials);
    176   serialize();
    177   std::ofstream returnstream(_potentialfile.string().c_str());
    178   if (returnstream.good()) {
    179     returnstream << potentials.str();
    180   }
    181 }
    182 
    183169HomologyGraph PotentialTrainer::getFirstGraphwithSpecifiedElements(
    184170    const HomologyContainer &homologies,

  • src/Potentials/PotentialTrainer.hpp

    rf1eabd r0ea063  
    3939        const unsigned int _best_of_howmany) const;
    4040
    41   static void storePotentials(
    42       const boost::filesystem::path &_potentialfile
    43       );
    44 
    4541  static
    4642  HomologyGraph getFirstGraphwithSpecifiedElements(

  • tests/Python/AllActions/options.dat

    rf1eabd r0ea063  
    162162save-bonds      "test.bond"
    163163save-homologies "homology.dat"
     164save-potentials "water.potentials"
    164165save-selected-atoms     "testsave.xyz"
    165166save-selected-atoms-as-exttypes "test.exttypes"

  • tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at

    rf1eabd r0ea063  
    2626AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    2727AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    28 AT_CHECK([../../molecuilder --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "morse" --potential-charges 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6], 0, [stdout], [ignore])
     28AT_CHECK([../../molecuilder \
     29        --parse-homologies $file \
     30        --set-random-number-engine "lagged_fibonacci607" \
     31                --random-number-engine-parameters "seed=1;" \
     32        --set-random-number-distribution "uniform_real" \
     33                --random-number-distribution-parameters "min=0;max=1;" \
     34        --fit-potential \
     35                --potential-type "morse" \
     36                --potential-charges 8 1 \
     37                --fragment-charges 1 8 1 \
     38                --set-threshold 1e-6 \
     39        --save-potentials length.potentials], 0, [stdout], [ignore])
    2940# check that L_2 error is below 1e-6
    3041AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 1e-6) exit 1}'], 0, [ignore], [ignore])
    3142# check parameters to printed precision
    32 AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.27.*,.*equilibrium_distance=1.78.*,.*dissociation_energy=0.19.*;" stdout], 0, [ignore], [ignore])
     43AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.27.*,.*equilibrium_distance=1.78.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
    3344
    3445AT_CLEANUP
    … …  
    4152AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    4253AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    43 AT_CHECK([../../molecuilder --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "harmonic_bond" --potential-charges 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6], 0, [stdout], [ignore])
     54AT_CHECK([../../molecuilder \
     55        --parse-homologies $file \
     56        --set-random-number-engine "lagged_fibonacci607" \
     57                --random-number-engine-parameters "seed=1;" \
     58        --set-random-number-distribution "uniform_real" \
     59                --random-number-distribution-parameters "min=0;max=1;" \
     60        --fit-potential \
     61                --potential-type "harmonic_bond" \
     62                --potential-charges 8 1 \
     63                --fragment-charges 1 8 1 \
     64                --set-threshold 1e-6 \
     65        --save-potentials harmonic.potentials], 0, [stdout], [ignore])
    4466# check that L_2 error is below 1e-6
    4567AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 1e-6) exit 1}'], 0, [ignore], [ignore])
    4668# check parameters to printed precision
    47 AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" stdout], 0, [ignore], [ignore])
     69AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore])
    4870
    4971AT_CLEANUP
    … …  
    5678AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    5779AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    58 AT_CHECK([../../molecuilder --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "harmonic_angle" --potential-charges 1 8 1 --fragment-charges 1 8 1 --set-threshold 1e-6], 0, [stdout], [ignore])
     80AT_CHECK([../../molecuilder \
     81        --parse-homologies $file \
     82        --set-random-number-engine "lagged_fibonacci607" \
     83                --random-number-engine-parameters "seed=1;" \
     84        --set-random-number-distribution "uniform_real" \
     85                --random-number-distribution-parameters "min=0;max=1;" \
     86        --fit-potential \
     87                --potential-type "harmonic_angle" \
     88                --potential-charges 1 8 1 \
     89                --fragment-charges 1 8 1 \
     90                --set-threshold 1e-6 \
     91        --save-potentials angle.potentials], 0, [stdout], [ignore])
    5992# check that L_2 error is below 1e-6
    6093AT_CHECK([grep "||e||_2:" stdout | awk '{if ($7 > 1e-6) exit 1}'], 0, [ignore], [ignore])
    6194# check parameters to printed precision
    62 AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.27.*;" stdout], 0, [ignore], [ignore])
     95AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.27.*;" angle.potentials], 0, [ignore], [ignore])
    6396
    6497AT_CLEANUP
    … …  
    71104AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    72105AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    73 AT_CHECK([../../molecuilder --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "torsion" --potential-charges 6 6 6 6 --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 --set-threshold 2e-10], 0, [stdout], [ignore])
     106AT_CHECK([../../molecuilder \
     107        --parse-homologies $file \
     108        --set-random-number-engine "lagged_fibonacci607" \
     109                --random-number-engine-parameters "seed=1;" \
     110        --set-random-number-distribution "uniform_real" \
     111                --random-number-distribution-parameters "min=0;max=1;" \
     112        --fit-potential \
     113                --potential-type "torsion" \
     114                --potential-charges 6 6 6 6 \
     115                --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 \
     116                --set-threshold 2e-10 \
     117        --save-potentials torsion.potentials], 0, [stdout], [ignore])
    74118# check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long
    75119AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 2e-10) exit 1}'], 0, [ignore], [ignore])
    76 AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" stdout], 0, [ignore], [ignore])
    77 #AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=0.001.*,.*equilibrium_distance=0.99.*;" stdout], 0, [ignore], [ignore])
     120AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" torsion.potentials], 0, [ignore], [ignore])
     121#AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=0.001.*,.*equilibrium_distance=0.99.*;" torsion.potentials], 0, [ignore], [ignore])
    78122
    79123AT_CLEANUP
    … …  
    86130AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    87131AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    88 AT_CHECK([../../molecuilder --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=1;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "improper" --potential-charges 1 7 1 1 --fragment-charges 7 1 1 1 --set-threshold 3e-4], 0, [stdout], [ignore])
     132AT_CHECK([../../molecuilder \
     133        --parse-homologies $file \
     134        --set-random-number-engine "lagged_fibonacci607" \
     135                --random-number-engine-parameters "seed=1;" \
     136        --set-random-number-distribution "uniform_real" \
     137                --random-number-distribution-parameters "min=0;max=1;" \
     138        --fit-potential \
     139                --potential-type "improper" \
     140                --potential-charges 1 7 1 1 \
     141                --fragment-charges 7 1 1 1 \
     142                --set-threshold 3e-4 \
     143        --save-potentials improper.potentials], 0, [stdout], [ignore])
    89144# check that L_2 error is below 3e-4
    90145AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 3e-4) exit 1}'], 0, [ignore], [ignore])
    91146# check parameters to printed precision
    92 AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" stdout], 0, [ignore], [ignore])
    93 #AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" stdout], 0, [ignore], [ignore])
     147AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" improper.potentials], 0, [ignore], [ignore])
     148#AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" improper.potentials], 0, [ignore], [ignore])
    94149
    95150AT_CLEANUP
    … …  
    102157AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
    103158AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    104 AT_CHECK([../../molecuilder --parse-homologies $file --set-random-number-engine "lagged_fibonacci607" --random-number-engine-parameters "seed=5;" --set-random-number-distribution "uniform_real" --random-number-distribution-parameters "min=0;max=1;" --fit-potential --potential-type "lennardjones" --potential-charges 18 18 --fragment-charges 18 18 --set-threshold 7e-9], 0, [stdout], [ignore])
     159AT_CHECK([../../molecuilder \
     160        --parse-homologies $file \
     161        --set-random-number-engine "lagged_fibonacci607" \
     162                --random-number-engine-parameters "seed=5;" \
     163        --set-random-number-distribution "uniform_real" \
     164                --random-number-distribution-parameters "min=0;max=1;" \
     165        --fit-potential \
     166                --potential-type "lennardjones" \
     167                --potential-charges 18 18 \
     168                --fragment-charges 18 18 \
     169                --set-threshold 7e-9 \
     170        --save-potentials lj.potentials], 0, [stdout], [ignore])
    105171# check that L_2 error is below 7e-11 ... just 7e-9 otherwise test takes too long
    106172AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 7e-9) exit 1}'], 0, [ignore], [ignore])
    107173# check parameters to printed precision
    108 AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=.*,.*sigma=.*;" stdout], 0, [ignore], [ignore])
    109 #AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=1.*e-05,.*sigma=8.2.*;" stdout], 0, [ignore], [ignore])
     174AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=.*,.*sigma=.*;" lj.potentials], 0, [ignore], [ignore])
     175#AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=1.*e-05,.*sigma=8.2.*;" lj.potentials], 0, [ignore], [ignore])
    110176
    111177AT_CLEANUP
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