From e3541aabdf8ed15795f287c18df318b5531df1c7 Mon Sep 17 00:00:00 2001 From: lopa <pardini@physik.hu-berlin.de> Date: Mon, 8 Jan 2018 17:14:54 +0100 Subject: [PATCH] added fitting parameters --- parser/parser-elastic/parser_elastic.py | 28 ++++++++++++++++++------- 1 file changed, 20 insertions(+), 8 deletions(-) diff --git a/parser/parser-elastic/parser_elastic.py b/parser/parser-elastic/parser_elastic.py index c6c479f..26de0e4 100644 --- a/parser/parser-elastic/parser_elastic.py +++ b/parser/parser-elastic/parser_elastic.py @@ -15,6 +15,8 @@ class SampleContext(object): self.parser = None self.mainFilePath = None self.mainFile = None + self.etaEC = [] + self.fitEC = [] def initialize_values(self): """allows to reset values if the same superContext is used to parse different files""" @@ -323,16 +325,18 @@ class SampleContext(object): elif ordr == 3: f = open ('ElaStic_'+str(ordr)+'rd.in','r') - etaEC = [] - fitEC = [] +# self.etaEC = [] +# self.fitEC = [] EC_eigen = [] for i in range(1, ECs+1): s = f.readline() s = s.strip() dummy, etaEC_dummy, fitEC_dummy = s.split() - etaEC.append(etaEC_dummy) - fitEC.append(fitEC_dummy) + self.etaEC.append(float(etaEC_dummy)) + self.fitEC.append(int(fitEC_dummy)) + + f.close() if ordr == 2: f = open ('ElaStic_'+str(ordr)+'nd.out','r') @@ -402,13 +406,13 @@ class SampleContext(object): # backend.addValue("x_elastic_number_of_deformations", defNum) elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams") backend.addValue("x_elastic_strain_diagram_type", "energy") - backend.addValue("x_elastic_strain_diagram_number_of_eta", len(eta)) + backend.addValue("x_elastic_strain_diagram_number_of_eta", len(eta[0])) backend.addValue("x_elastic_strain_diagram_eta_values", eta) backend.addValue("x_elastic_strain_diagram_values", energy) backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex) elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams") - backend.addValue("x_elastic_strain_diagram_type", "cross") + backend.addValue("x_elastic_strain_diagram_type", "cross-validation") backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 2) backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit2Cross) backend.addValue("x_elastic_strain_diagram_eta_values", CrossVal2_eta) @@ -416,7 +420,7 @@ class SampleContext(object): backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex) elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams") - backend.addValue("x_elastic_strain_diagram_type", "cross") + backend.addValue("x_elastic_strain_diagram_type", "cross-validation") backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 4) backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit4Cross) backend.addValue("x_elastic_strain_diagram_eta_values", CrossVal4_eta) @@ -424,7 +428,7 @@ class SampleContext(object): backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex) elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams") - backend.addValue("x_elastic_strain_diagram_type", "cross") + backend.addValue("x_elastic_strain_diagram_type", "cross-validation") backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 6) backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit6Cross) backend.addValue("x_elastic_strain_diagram_eta_values", CrossVal6_eta) @@ -492,6 +496,10 @@ class SampleContext(object): backend.closeSection("section_single_configuration_calculation", elasticGIndex) backend.addValue("x_elastic_deformation_types", defTyp) backend.addValue("x_elastic_number_of_deformations", defNum) + elasticPIndex = backend.openSection("x_elastic_section_fitting_parameters") + backend.addValue("x_elastic_fitting_parameters_eta", self.etaEC) + backend.addValue("x_elastic_fitting_parameters_polinomial_order", self.fitEC) + backend.closeSection("x_elastic_section_fitting_parameters", elasticPIndex) elif ordr == 3: f = open ('ElaStic_'+str(ordr)+'rd.out','r') @@ -996,6 +1004,10 @@ class SampleContext(object): backend.closeSection("section_single_configuration_calculation", elasticGIndex) backend.addValue("x_elastic_deformation_types", defTyp) backend.addValue("x_elastic_number_of_deformations", defNum) + elasticPIndex = backend.openSection("x_elastic_section_fitting_parameters") + backend.addValue("x_elastic_fitting_parameters_eta", self.etaEC) + backend.addValue("x_elastic_fitting_parameters_polinomial_order", self.fitEC) + backend.closeSection("x_elastic_section_fitting_parameters", elasticPIndex) mainFileDescription = \ SM(name = 'root', -- GitLab