PAPRECA hybrid off-lattice kMC/MD simulator  2.0.0 (17 September 2024)
PAPRECA::PaprecaConfig Member List

This is the complete list of members for PAPRECA::PaprecaConfig, including all inherited members.

appendExportFiles(LAMMPS_NS::LAMMPS *lmp, const int &proc_id, const double &time, const char *event_type, const double &film_height, const int &KMC_loopid)PAPRECA::PaprecaConfig
bin_widthPAPRECA::PaprecaConfigprotected
c_time_convertPAPRECA::PaprecaConfigprotected
calcHybridAndKMCTimes4ExecTimeFile(const int &nprocs, const int &KMC_loopid)PAPRECA::PaprecaConfig
calcMDTime4ExecTimeFile(const int &nprocs, const int &KMC_loopid)PAPRECA::PaprecaConfig
calcStickingCoeffs()PAPRECA::PaprecaConfig
calcSurfaceCoverage()PAPRECA::PaprecaConfig
closeExportFiles(const int &proc_id)PAPRECA::PaprecaConfig
depoVecsAreRandom() constPAPRECA::PaprecaConfig
desorb_cutPAPRECA::PaprecaConfigprotected
desorb_delmaxPAPRECA::PaprecaConfigprotected
desorb_stylePAPRECA::PaprecaConfigprotected
diffvecs_stylePAPRECA::PaprecaConfigprotected
diffVecsAreRandom() constPAPRECA::PaprecaConfig
dumpElementalDistributionFile(LAMMPS_NS::LAMMPS *lmp, const int &proc_id, const int &KMC_loopid, double **mass_profiles_total, double *atom_mass, const int &bins_num, const int &types_num)PAPRECA::PaprecaConfig
dumpLAMMPSRestart(LAMMPS_NS::LAMMPS *lmp, const int KMC_loopid)PAPRECA::PaprecaConfig
elementalDistribution_filesPAPRECA::PaprecaConfigprotected
execTime_filePAPRECA::PaprecaConfigprotected
fluid_atomtypesPAPRECA::PaprecaConfigprotected
frozen_atomtypesPAPRECA::PaprecaConfigprotected
getBinWidth() constPAPRECA::PaprecaConfig
getBondFormFromAtomTypesPair(const INT_PAIR &types_pair)PAPRECA::PaprecaConfig
getCtimeConvert()PAPRECA::PaprecaConfig
getDepositionFromParentAtomType(const int &atom_type)PAPRECA::PaprecaConfig
getDesorbDelMax() constPAPRECA::PaprecaConfig
getDesorptionHeight() constPAPRECA::PaprecaConfig
getDesorptionStyle() constPAPRECA::PaprecaConfig
getDiffusionHopFromAtomType(const int &atom_type)PAPRECA::PaprecaConfig
getElementalDistributionsFile()PAPRECA::PaprecaConfig
getExecTimeFile()PAPRECA::PaprecaConfig
getFluidAtomTypes() constPAPRECA::PaprecaConfig
getFrozenAtomTypes() constPAPRECA::PaprecaConfig
getFullNeibListName() constPAPRECA::PaprecaConfig
getHalfNeibListName() constPAPRECA::PaprecaConfig
getHeightDepoReject() constPAPRECA::PaprecaConfig
getHeightDepoScan() constPAPRECA::PaprecaConfig
getHeightMethod() constPAPRECA::PaprecaConfig
getHeightPercentage() constPAPRECA::PaprecaConfig
getHeightVtimeFile()PAPRECA::PaprecaConfig
getKMCperMD() constPAPRECA::PaprecaConfig
getKMCsteps() constPAPRECA::PaprecaConfig
getLogFile()PAPRECA::PaprecaConfig
getMaxBondsFromSpecies(const int &atom_type)PAPRECA::PaprecaConfig
getMaxBondTypesOfSpecies(const int &atom_type, const int &bond_type)PAPRECA::PaprecaConfig
getMinimize1() constPAPRECA::PaprecaConfig
getMinimize2() constPAPRECA::PaprecaConfig
getMonoatomicDesorptionFromAtomType(const int &atom_type)PAPRECA::PaprecaConfig
getRandomDiffVecsStyle() constPAPRECA::PaprecaConfig
getReactionFromBondType(const int &bond_type)PAPRECA::PaprecaConfig
getRestartDumpFreq() constPAPRECA::PaprecaConfig
getSigmaFromAtomTypes(const int &atom1_type, const int &atom2_type)PAPRECA::PaprecaConfig
getSigmaMixStyle() constPAPRECA::PaprecaConfig
getSigmaStyle() constPAPRECA::PaprecaConfig
getSurfaceCoverageFile()PAPRECA::PaprecaConfig
getTimeEnd()PAPRECA::PaprecaConfig
getTrajDuration() constPAPRECA::PaprecaConfig
getUniformRanNum() constPAPRECA::PaprecaConfig
height_deporejectPAPRECA::PaprecaConfigprotected
height_deposcanPAPRECA::PaprecaConfigprotected
height_methodPAPRECA::PaprecaConfigprotected
height_percentagePAPRECA::PaprecaConfigprotected
heightVtime_filePAPRECA::PaprecaConfigprotected
initPredefinedBondForm(const int &atom1_type, const int &atom2_type, const int &bond_type, const double &bond_dist, const int &delete_atoms, const int &lone_candidates, const bool &same_mol, const double &rate, const std::vector< int > &catalyzing_types, const double &length_equil, const double &length_perc)PAPRECA::PaprecaConfig
initPredefinedDeposition(LAMMPS_NS::LAMMPS *lmp, const int &parent_type, const double &depo_offset, const double &insertion_vel, const std::string &adsorbate_name, const double &rate, const bool &variable_sticking, const double &sticking_coeff)PAPRECA::PaprecaConfig
initPredefinedDiffusionHop(const int &parent_type, const double &insertion_vel, const double &diff_dist, const bool &is_displacive, const int &diffused_type, const double &rate, const std::string &custom_style, const std::vector< int > &custom_atomtypes)PAPRECA::PaprecaConfig
initPredefinedMonoatomicDesorption(const int &parent_type, const double &rate)PAPRECA::PaprecaConfig
initPredefinedReaction(const int &atom1_type, const int &atom2_type, const int &bond_type, const double &rate, const std::vector< int > &catalyzing_types, const double &length_equil, const double &length_limit)PAPRECA::PaprecaConfig
initRanNumGenerator(LAMMPS_NS::LAMMPS *lmp, const int &seed)PAPRECA::PaprecaConfig
initSigmasFromLammps(LAMMPS_NS::LAMMPS *lmp)PAPRECA::PaprecaConfig
KMC_per_MDPAPRECA::PaprecaConfigprotected
KMC_stepsPAPRECA::PaprecaConfigprotected
log_filePAPRECA::PaprecaConfigprotected
minimize1PAPRECA::PaprecaConfigprotected
minimize2PAPRECA::PaprecaConfigprotected
mixSigmas(LAMMPS_NS::LAMMPS *lmp)PAPRECA::PaprecaConfig
neiblist_fullPAPRECA::PaprecaConfigprotected
neiblist_halfPAPRECA::PaprecaConfigprotected
PaprecaConfig()PAPRECA::PaprecaConfig
predefined_catalogPAPRECA::PaprecaConfigprotected
predefinedCatalogHasBondBreakEvents() constPAPRECA::PaprecaConfig
predefinedCatalogHasBondFormEvents() constPAPRECA::PaprecaConfig
predefinedCatalogHasDepositionEvents() constPAPRECA::PaprecaConfig
predefinedCatalogHasDiffusionHopEvents() constPAPRECA::PaprecaConfig
predefinedCatalogHasMonoDesEvents() constPAPRECA::PaprecaConfig
predefinedCatalogIsEmpty() constPAPRECA::PaprecaConfig
random_depovecsPAPRECA::PaprecaConfigprotected
random_diffvecsPAPRECA::PaprecaConfigprotected
ranNumGeneratorIsInitialized() constPAPRECA::PaprecaConfig
restart_dumpfreqPAPRECA::PaprecaConfigprotected
rnum_genPAPRECA::PaprecaConfigprotected
setBinWidth(const double &bin_width_in)PAPRECA::PaprecaConfig
setCtimeConvert(const double &c_convert_in)PAPRECA::PaprecaConfig
setDepoHeights(const double &height_deposcan_in, const double &height_deporeject_in)PAPRECA::PaprecaConfig
setDesorbDelMax(const int &desorb_delmax_in)PAPRECA::PaprecaConfig
setDesorptionHeight(const double &desorb_cut_in)PAPRECA::PaprecaConfig
setDesorptionStyle(const std::string &desorb_style_in)PAPRECA::PaprecaConfig
setFluidAtomTypes(const std::vector< int > &fluid_atomtypes_in)PAPRECA::PaprecaConfig
setFrozenAtomTypes(const std::vector< int > &frozen_atomtypes_in)PAPRECA::PaprecaConfig
setHeightMethod(const std::string &height_method_in)PAPRECA::PaprecaConfig
setHeightPercentage(const double &height_percentage_in)PAPRECA::PaprecaConfig
setHybridStartTimeStamp4ExecTimeFile(const int &KMC_loopid)PAPRECA::PaprecaConfig
setKMCperMD(const unsigned long int &KMC_per_MD_in)PAPRECA::PaprecaConfig
setKMCsteps(const unsigned long int &KMC_steps_in)PAPRECA::PaprecaConfig
setMDTimeStamp4ExecTimeFile(const int &KMC_loopid)PAPRECA::PaprecaConfig
setMinimize1(const std::string &minimize1_in)PAPRECA::PaprecaConfig
setMinimize2(const std::string &minimize2_in)PAPRECA::PaprecaConfig
setNeibLists(const std::string &neiblist_half_in, const std::string &neiblist_full_in)PAPRECA::PaprecaConfig
setRandomDepoVecs(const bool &random_depovecs_in)PAPRECA::PaprecaConfig
setRandomDiffVecs(const bool &random_diffvecs_in)PAPRECA::PaprecaConfig
setRandomDiffVecsStyle(const std::string &diffvecs_style_in)PAPRECA::PaprecaConfig
setRestartDumpFreq(const int &restart_dumpfreq_in)PAPRECA::PaprecaConfig
setSigmaMix(const std::string &mixstyle_in)PAPRECA::PaprecaConfig
setSigmaStyle(const std::string &sigmastyle_in)PAPRECA::PaprecaConfig
setSpeciesMaxBonds(const int &species, const int &bonds_max)PAPRECA::PaprecaConfig
setSpeciesMaxBondTypes(const int &species, const int &bond_type, const int &bonds_max)PAPRECA::PaprecaConfig
setSpeciesPair2Sigma(const int &species1, const int &species2, const double &sigma)PAPRECA::PaprecaConfig
setTimeEnd(const double &time_end_in)PAPRECA::PaprecaConfig
setTrajDuration(const int &traj_duration_in)PAPRECA::PaprecaConfig
setupExportFiles(const int &proc_id)PAPRECA::PaprecaConfig
sigma_mixPAPRECA::PaprecaConfigprotected
sigma_stylePAPRECA::PaprecaConfigprotected
surface_coveragePAPRECA::PaprecaConfigprotected
surfcoverage_filePAPRECA::PaprecaConfigprotected
time_endPAPRECA::PaprecaConfigprotected
traj_durationPAPRECA::PaprecaConfigprotected
type2sigmaPAPRECA::PaprecaConfigprotected
type2SigmaMapIsEmpty() constPAPRECA::PaprecaConfig
~PaprecaConfig()PAPRECA::PaprecaConfig