新建文本文档 (5)_materialsstudio_源码

#!perl use strict; use MaterialsScript qw(:all); sub AddRefineStructureDOF($); #Load the settings file. #The Reflex Refinement dialog has been used to configure the basic Refinement #options to be applied to each phase. The settings have been saved using the #Save Settings ... options and entering "QPA" for the name of the settings. Modules->Reflex->LoadSettings("QPA"); print "\n\n================ QPA using the Rietveld method =======================\n"; my $phaseTable2 = Documents->New("StructureQPA.std"); #Add the first structure using the Refinement settings as saved in the QPA settings file. my $struct1 = $Documents{"Acetohexamide_FormA.xsd"}; AddRefineStructureDOF($struct1); #turning off preferred refinement optimization in this particular case. my $results = Modules->Reflex->PowderQPA->AddPhase($phaseTable2, $struct1 ,Settings( PreferredOrientation => "None")); my $phaseRowS1 = $results->RowIndex; #Phase B my $struct2 = $Documents{"Acetohexamide_FormB.xsd"}; AddRefineStructureDOF($struct2); $results = Modules->Reflex->PowderQPA->AddPhase($phaseTable2, $struct2); my $phaseRowS2 = $results->RowIndex; #corrundum my $struct3 = $Documents{"corundum.xsd"}; #Delete all bonds as those prevent automatic definition of structural freedom. $struct3->AsymmetricUnit->Bonds->Delete(); AddRefineStructureDOF($struct3); #corundum has atoms on special positions - during lattice change, fractional coordinates need to be fixed $results = Modules->Reflex->PowderQPA->AddPhase($phaseTable2, $struct3, Settings( FixFractionalCoordinates => "Yes")); my $phaseRowS3 = $results->RowIndex; #==== Modify the settings for the QPA calculation if necessary Modules->Reflex->ChangeSettings( Settings(Convergence => "Coarse", AddPhaseDiffractionCharts => "No", TwoThetaMin => 5, TwoThetaMax => 80 )); #==== Load the experimental data and run the QPA calculation. If multiple mixture pattern with the same phases #==== are to be decomposed, just start a loop here. # my $expDoc = Documents=>Import("C:\MyPatterns\Acetohexamide_Mixture.3cam"); #use the import method if you need to import #data from outside the current project my $expDoc = $Documents{"Acetohexamide_Mixture.xcd"}; my $QPAResults = Modules->Reflex->PowderQPA->Run($phaseTable2, $expDoc); printf "Rwp for decomposition of %s: %5.1f \n", $expDoc->Name , $QPAResults->Rwp ; my $weightA = $phaseTable2->Cell( $phaseRowS1, 'Weight %'); my $weightB = $phaseTable2->Cell( $phaseRowS2, 'Weight %'); my $weightC = $phaseTable2->Cell( $phaseRowS3, 'Weight %'); printf "\nContent of Form A : %6.2f \n", $weightA ; printf "Content of Form B : %6.2f \n", $weightB ; printf "Content of corundum: %6.2f \n", $weightC ; print "\nQPA calculation finished.\n\n"; #====================================== # # Adds structural DOF and sets refinement flags, no torsion refinement sub AddRefineStructureDOF($) { my ($struct) = @_; Modules->Reflex->Preparation->SetRefineLattice( $struct, "Yes" ); Modules->Reflex->Preparation->AssignStructuralDegreesOfFreedom( $struct ); Modules->Reflex->Preparation->SetRefineTorsions( $struct, "No" ); Modules->Reflex->Preparation->SetRefineMotionGroups( $struct, "Yes" ) ; }