config example of xmake(ComSim)
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commit
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.clang-format
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---
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Language: Cpp
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# BasedOnStyle: Google
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AccessModifierOffset: -4
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AlignAfterOpenBracket: Align
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AlignArrayOfStructures: None
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||||||
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AlignConsecutiveMacros: None
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AlignConsecutiveAssignments: None
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||||||
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AlignConsecutiveBitFields: None
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||||||
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AlignConsecutiveDeclarations: None
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AlignEscapedNewlines: Left
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||||||
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AlignOperands: Align
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||||||
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AlignTrailingComments: true
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||||||
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AllowAllArgumentsOnNextLine: true
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||||||
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AllowAllConstructorInitializersOnNextLine: true
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AllowAllParametersOfDeclarationOnNextLine: true
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AllowShortEnumsOnASingleLine: true
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||||||
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AllowShortBlocksOnASingleLine: Never
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||||||
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AllowShortCaseLabelsOnASingleLine: false
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AllowShortFunctionsOnASingleLine: All
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AllowShortLambdasOnASingleLine: All
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AllowShortIfStatementsOnASingleLine: WithoutElse
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AllowShortLoopsOnASingleLine: true
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AlwaysBreakAfterDefinitionReturnType: None
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AlwaysBreakAfterReturnType: None
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||||||
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AlwaysBreakBeforeMultilineStrings: true
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AlwaysBreakTemplateDeclarations: Yes
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AttributeMacros:
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- __capability
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||||||
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BinPackArguments: true
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BinPackParameters: true
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||||||
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BraceWrapping:
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AfterCaseLabel: false
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||||||
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AfterClass: false
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||||||
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AfterControlStatement: Never
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||||||
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AfterEnum: false
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||||||
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AfterFunction: false
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AfterNamespace: false
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||||||
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AfterObjCDeclaration: false
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||||||
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AfterStruct: false
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||||||
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AfterUnion: false
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||||||
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AfterExternBlock: false
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||||||
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BeforeCatch: false
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||||||
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BeforeElse: false
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BeforeLambdaBody: false
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||||||
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BeforeWhile: false
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IndentBraces: false
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SplitEmptyFunction: true
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||||||
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SplitEmptyRecord: true
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SplitEmptyNamespace: true
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||||||
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BreakBeforeBinaryOperators: None
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||||||
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BreakBeforeConceptDeclarations: true
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||||||
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BreakBeforeBraces: Attach
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BreakBeforeInheritanceComma: false
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BreakInheritanceList: BeforeColon
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BreakBeforeTernaryOperators: true
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BreakConstructorInitializersBeforeComma: false
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BreakConstructorInitializers: BeforeColon
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BreakAfterJavaFieldAnnotations: false
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BreakStringLiterals: true
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ColumnLimit: 120
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CommentPragmas: '^ IWYU pragma:'
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CompactNamespaces: false
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ConstructorInitializerAllOnOneLineOrOnePerLine: true
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ConstructorInitializerIndentWidth: 4
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ContinuationIndentWidth: 4
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Cpp11BracedListStyle: true
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DeriveLineEnding: true
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DerivePointerAlignment: true
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DisableFormat: false
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EmptyLineAfterAccessModifier: Never
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EmptyLineBeforeAccessModifier: LogicalBlock
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ExperimentalAutoDetectBinPacking: false
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FixNamespaceComments: true
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ForEachMacros:
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- foreach
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- Q_FOREACH
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- BOOST_FOREACH
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IfMacros:
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- KJ_IF_MAYBE
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IncludeBlocks: Regroup
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IncludeCategories:
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- Regex: '^[<"].*\.h[>"]'
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Priority: 0
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SortPriority: 0
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CaseSensitive: false
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- Regex: '^[<"].*\.hh[>"]'
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Priority: 1
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SortPriority: 1
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CaseSensitive: false
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- Regex: '.*'
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Priority: 2
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SortPriority: 2
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CaseSensitive: false
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IncludeIsMainRegex: '([-_](test|unittest))?$'
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IncludeIsMainSourceRegex: ''
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IndentAccessModifiers: false
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IndentCaseLabels: true
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IndentCaseBlocks: false
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IndentGotoLabels: true
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IndentPPDirectives: None
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IndentExternBlock: AfterExternBlock
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IndentRequires: false
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IndentWidth: 4
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IndentWrappedFunctionNames: false
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InsertTrailingCommas: None
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JavaScriptQuotes: Leave
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JavaScriptWrapImports: true
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KeepEmptyLinesAtTheStartOfBlocks: false
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LambdaBodyIndentation: Signature
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MacroBlockBegin: ''
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MacroBlockEnd: ''
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MaxEmptyLinesToKeep: 1
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NamespaceIndentation: None
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ObjCBinPackProtocolList: Never
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ObjCBlockIndentWidth: 2
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ObjCBreakBeforeNestedBlockParam: true
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ObjCSpaceAfterProperty: false
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ObjCSpaceBeforeProtocolList: true
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PenaltyBreakAssignment: 2
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PenaltyBreakBeforeFirstCallParameter: 1
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PenaltyBreakComment: 300
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PenaltyBreakFirstLessLess: 120
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PenaltyBreakString: 1000
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PenaltyBreakTemplateDeclaration: 10
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PenaltyExcessCharacter: 1000000
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PenaltyReturnTypeOnItsOwnLine: 200
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PenaltyIndentedWhitespace: 0
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PointerAlignment: Left
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PPIndentWidth: -1
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RawStringFormats:
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- Language: Cpp
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Delimiters:
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- cc
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- CC
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- cpp
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- Cpp
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- CPP
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- 'c++'
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- 'C++'
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CanonicalDelimiter: ''
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BasedOnStyle: google
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- Language: TextProto
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Delimiters:
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- pb
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- PB
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- proto
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- PROTO
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EnclosingFunctions:
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- EqualsProto
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- EquivToProto
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- PARSE_PARTIAL_TEXT_PROTO
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- PARSE_TEST_PROTO
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- PARSE_TEXT_PROTO
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- ParseTextOrDie
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- ParseTextProtoOrDie
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- ParseTestProto
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- ParsePartialTestProto
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CanonicalDelimiter: pb
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BasedOnStyle: google
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ReferenceAlignment: Pointer
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ReflowComments: true
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ShortNamespaceLines: 1
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SortIncludes: CaseSensitive
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SortJavaStaticImport: Before
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SortUsingDeclarations: true
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SpaceAfterCStyleCast: false
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SpaceAfterLogicalNot: false
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SpaceAfterTemplateKeyword: true
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SpaceBeforeAssignmentOperators: true
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SpaceBeforeCaseColon: false
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SpaceBeforeCpp11BracedList: false
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SpaceBeforeCtorInitializerColon: true
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SpaceBeforeInheritanceColon: true
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SpaceBeforeParens: ControlStatements
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SpaceAroundPointerQualifiers: Default
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SpaceBeforeRangeBasedForLoopColon: true
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SpaceInEmptyBlock: false
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SpaceInEmptyParentheses: false
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SpacesBeforeTrailingComments: 2
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SpacesInAngles: Never
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SpacesInConditionalStatement: false
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SpacesInContainerLiterals: true
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SpacesInCStyleCastParentheses: false
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SpacesInLineCommentPrefix:
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Minimum: 1
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Maximum: -1
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SpacesInParentheses: false
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SpacesInSquareBrackets: false
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SpaceBeforeSquareBrackets: false
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BitFieldColonSpacing: Both
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Standard: Auto
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StatementAttributeLikeMacros:
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- Q_EMIT
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StatementMacros:
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- Q_UNUSED
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- QT_REQUIRE_VERSION
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TabWidth: 8
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UseCRLF: false
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UseTab: Never
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WhitespaceSensitiveMacros:
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- STRINGIZE
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- PP_STRINGIZE
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- BOOST_PP_STRINGIZE
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- NS_SWIFT_NAME
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- CF_SWIFT_NAME
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...
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15
.vscode/c_cpp_properties.json
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.vscode/c_cpp_properties.json
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{
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"configurations": [
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{
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"name": "Linux",
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"defines": [
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"_DEBUG",
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"UNICODE",
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"_UNICODE"
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],
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"compilerPath": "/usr/bin/gcc",
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"compileCommands": "${workspaceFolder}/.vscode/compile_commands.json"
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}
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],
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"version": 4
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}
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.vscode/compile_commands.json
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[
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{
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"directory": "/home/fox/Documents/ComSim/ComSimCode",
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"arguments": ["/usr/bin/gcc", "-c", "-m64", "-fvisibility=hidden", "-fvisibility-inlines-hidden", "-O3", "-Iinclude", "-I/home/fox/.local/include", "-I/home/fox/miniconda3/lib/python3.9/site-packages/numpy/core/include", "-I", "/home/fox/.xmake/packages/e/eigen/3.4.0/c95d81810dbc45229e675130ada7d4c7/include", "-I", "/home/fox/.xmake/packages/e/eigen/3.4.0/c95d81810dbc45229e675130ada7d4c7/include/eigen3", "-I", "/home/fox/miniconda3/include/python3.9", "-fopenmp", "-DNDEBUG", "-o", "build/.objs/ComSim/linux/x86_64/release/main.cpp.o", "main.cpp"],
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"file": "main.cpp"
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}]
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.vscode/launch.json
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.vscode/launch.json
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{
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// 使用 IntelliSense 了解相关属性。
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// 悬停以查看现有属性的描述。
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// 欲了解更多信息，请访问: https://go.microsoft.com/fwlink/?linkid=830387
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"version": "0.2.0",
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"configurations": [
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{
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"name": "XMake Debug",
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"type": "cppdbg",
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"request": "launch",
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"program": "${workspaceFolder}/build/bin/ComSim",
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"args": [
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"6",
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"16",
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"300",
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"--eps",
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"0.005",
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"-W",
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"3000"
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],
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"stopAtEntry": false,
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"cwd": "${workspaceFolder}",
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"environment": [],
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"externalConsole": false,
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"MIMode": "gdb",
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"miDebuggerPath": "/usr/bin/gdb",
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"preLaunchTask": "XMake Install"
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}
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]
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}
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.vscode/settings.json
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{
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}
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.vscode/tasks.json
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{
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"tasks": [
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{
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"type": "shell",
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"label": "XMake Build",
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"command": "xmake",
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"args": [
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"f",
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"-m",
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"debug",
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]
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},
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{
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"type": "shell",
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"label": "XMake Install",
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"command": "xmake install",
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"args": [],
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"dependsOn": ["XMake Build"]
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}
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],
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"version": "2.0.0"
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}
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include/constant.h
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10
include/constant.h
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#ifndef __constant__
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#define __constant__
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#include "gsl/gsl_const_cgsm.h"
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#include "gsl/gsl_const_mksa.h"
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#include "gsl/gsl_const_num.h"
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#define GSL_CONST_NUM_PI (3.1415926535)
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#endif
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122
include/gsl/gsl_const_cgsm.h
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122
include/gsl/gsl_const_cgsm.h
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/* const/gsl_const_cgsm.h
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*
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* Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005,
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||||||
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* 2006, 2007, 2008, 2009 Brian Gough
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||||||
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*
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||||||
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* This program is free software; you can redistribute it and/or modify
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||||||
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* it under the terms of the GNU General Public License as published by
|
||||||
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* the Free Software Foundation; either version 3 of the License, or (at
|
||||||
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* your option) any later version.
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||||||
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*
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||||||
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* This program is distributed in the hope that it will be useful, but
|
||||||
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* WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||||
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
|
||||||
|
* General Public License for more details.
|
||||||
|
*
|
||||||
|
* You should have received a copy of the GNU General Public License
|
||||||
|
* along with this program; if not, write to the Free Software
|
||||||
|
* Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
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||||||
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*/
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||||||
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||||||
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#ifndef __GSL_CONST_CGSM__
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#define __GSL_CONST_CGSM__
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||||||
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||||||
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#define GSL_CONST_CGSM_SPEED_OF_LIGHT (2.99792458e10) /* cm / s */
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||||||
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#define GSL_CONST_CGSM_GRAVITATIONAL_CONSTANT (6.673e-8) /* cm^3 / g s^2 */
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||||||
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#define GSL_CONST_CGSM_PLANCKS_CONSTANT_H (6.62606896e-27) /* g cm^2 / s */
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||||||
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#define GSL_CONST_CGSM_PLANCKS_CONSTANT_HBAR (1.05457162825e-27) /* g cm^2 / s */
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||||||
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#define GSL_CONST_CGSM_ASTRONOMICAL_UNIT (1.49597870691e13) /* cm */
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||||||
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#define GSL_CONST_CGSM_LIGHT_YEAR (9.46053620707e17) /* cm */
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||||||
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#define GSL_CONST_CGSM_PARSEC (3.08567758135e18) /* cm */
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||||||
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#define GSL_CONST_CGSM_GRAV_ACCEL (9.80665e2) /* cm / s^2 */
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||||||
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#define GSL_CONST_CGSM_ELECTRON_VOLT (1.602176487e-12) /* g cm^2 / s^2 */
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||||||
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#define GSL_CONST_CGSM_MASS_ELECTRON (9.10938188e-28) /* g */
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||||||
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#define GSL_CONST_CGSM_MASS_MUON (1.88353109e-25) /* g */
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||||||
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#define GSL_CONST_CGSM_MASS_PROTON (1.67262158e-24) /* g */
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||||||
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#define GSL_CONST_CGSM_MASS_NEUTRON (1.67492716e-24) /* g */
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||||||
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#define GSL_CONST_CGSM_RYDBERG (2.17987196968e-11) /* g cm^2 / s^2 */
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||||||
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#define GSL_CONST_CGSM_BOLTZMANN (1.3806504e-16) /* g cm^2 / K s^2 */
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||||||
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#define GSL_CONST_CGSM_MOLAR_GAS (8.314472e7) /* g cm^2 / K mol s^2 */
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||||||
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#define GSL_CONST_CGSM_STANDARD_GAS_VOLUME (2.2710981e4) /* cm^3 / mol */
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||||||
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#define GSL_CONST_CGSM_MINUTE (6e1) /* s */
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||||||
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#define GSL_CONST_CGSM_HOUR (3.6e3) /* s */
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||||||
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#define GSL_CONST_CGSM_DAY (8.64e4) /* s */
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||||||
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#define GSL_CONST_CGSM_WEEK (6.048e5) /* s */
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||||||
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#define GSL_CONST_CGSM_INCH (2.54e0) /* cm */
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||||||
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#define GSL_CONST_CGSM_FOOT (3.048e1) /* cm */
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||||||
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#define GSL_CONST_CGSM_YARD (9.144e1) /* cm */
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||||||
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#define GSL_CONST_CGSM_MILE (1.609344e5) /* cm */
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||||||
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#define GSL_CONST_CGSM_NAUTICAL_MILE (1.852e5) /* cm */
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||||||
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#define GSL_CONST_CGSM_FATHOM (1.8288e2) /* cm */
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||||||
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#define GSL_CONST_CGSM_MIL (2.54e-3) /* cm */
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||||||
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#define GSL_CONST_CGSM_POINT (3.52777777778e-2) /* cm */
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||||||
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#define GSL_CONST_CGSM_TEXPOINT (3.51459803515e-2) /* cm */
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||||||
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#define GSL_CONST_CGSM_MICRON (1e-4) /* cm */
|
||||||
|
#define GSL_CONST_CGSM_ANGSTROM (1e-8) /* cm */
|
||||||
|
#define GSL_CONST_CGSM_HECTARE (1e8) /* cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_ACRE (4.04685642241e7) /* cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_BARN (1e-24) /* cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_LITER (1e3) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_US_GALLON (3.78541178402e3) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_QUART (9.46352946004e2) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_PINT (4.73176473002e2) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_CUP (2.36588236501e2) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_FLUID_OUNCE (2.95735295626e1) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_TABLESPOON (1.47867647813e1) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_TEASPOON (4.92892159375e0) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_CANADIAN_GALLON (4.54609e3) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_UK_GALLON (4.546092e3) /* cm^3 */
|
||||||
|
#define GSL_CONST_CGSM_MILES_PER_HOUR (4.4704e1) /* cm / s */
|
||||||
|
#define GSL_CONST_CGSM_KILOMETERS_PER_HOUR (2.77777777778e1) /* cm / s */
|
||||||
|
#define GSL_CONST_CGSM_KNOT (5.14444444444e1) /* cm / s */
|
||||||
|
#define GSL_CONST_CGSM_POUND_MASS (4.5359237e2) /* g */
|
||||||
|
#define GSL_CONST_CGSM_OUNCE_MASS (2.8349523125e1) /* g */
|
||||||
|
#define GSL_CONST_CGSM_TON (9.0718474e5) /* g */
|
||||||
|
#define GSL_CONST_CGSM_METRIC_TON (1e6) /* g */
|
||||||
|
#define GSL_CONST_CGSM_UK_TON (1.0160469088e6) /* g */
|
||||||
|
#define GSL_CONST_CGSM_TROY_OUNCE (3.1103475e1) /* g */
|
||||||
|
#define GSL_CONST_CGSM_CARAT (2e-1) /* g */
|
||||||
|
#define GSL_CONST_CGSM_UNIFIED_ATOMIC_MASS (1.660538782e-24) /* g */
|
||||||
|
#define GSL_CONST_CGSM_GRAM_FORCE (9.80665e2) /* cm g / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_POUND_FORCE (4.44822161526e5) /* cm g / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_KILOPOUND_FORCE (4.44822161526e8) /* cm g / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_POUNDAL (1.38255e4) /* cm g / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_CALORIE (4.1868e7) /* g cm^2 / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_BTU (1.05505585262e10) /* g cm^2 / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_THERM (1.05506e15) /* g cm^2 / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_HORSEPOWER (7.457e9) /* g cm^2 / s^3 */
|
||||||
|
#define GSL_CONST_CGSM_BAR (1e6) /* g / cm s^2 */
|
||||||
|
#define GSL_CONST_CGSM_STD_ATMOSPHERE (1.01325e6) /* g / cm s^2 */
|
||||||
|
#define GSL_CONST_CGSM_TORR (1.33322368421e3) /* g / cm s^2 */
|
||||||
|
#define GSL_CONST_CGSM_METER_OF_MERCURY (1.33322368421e6) /* g / cm s^2 */
|
||||||
|
#define GSL_CONST_CGSM_INCH_OF_MERCURY (3.38638815789e4) /* g / cm s^2 */
|
||||||
|
#define GSL_CONST_CGSM_INCH_OF_WATER (2.490889e3) /* g / cm s^2 */
|
||||||
|
#define GSL_CONST_CGSM_PSI (6.89475729317e4) /* g / cm s^2 */
|
||||||
|
#define GSL_CONST_CGSM_POISE (1e0) /* g / cm s */
|
||||||
|
#define GSL_CONST_CGSM_STOKES (1e0) /* cm^2 / s */
|
||||||
|
#define GSL_CONST_CGSM_STILB (1e0) /* cd / cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_LUMEN (1e0) /* cd sr */
|
||||||
|
#define GSL_CONST_CGSM_LUX (1e-4) /* cd sr / cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_PHOT (1e0) /* cd sr / cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_FOOTCANDLE (1.076e-3) /* cd sr / cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_LAMBERT (1e0) /* cd sr / cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_FOOTLAMBERT (1.07639104e-3) /* cd sr / cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_CURIE (3.7e10) /* 1 / s */
|
||||||
|
#define GSL_CONST_CGSM_ROENTGEN (2.58e-8) /* abamp s / g */
|
||||||
|
#define GSL_CONST_CGSM_RAD (1e2) /* cm^2 / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_SOLAR_MASS (1.98892e33) /* g */
|
||||||
|
#define GSL_CONST_CGSM_BOHR_RADIUS (5.291772083e-9) /* cm */
|
||||||
|
#define GSL_CONST_CGSM_NEWTON (1e5) /* cm g / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_DYNE (1e0) /* cm g / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_JOULE (1e7) /* g cm^2 / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_ERG (1e0) /* g cm^2 / s^2 */
|
||||||
|
#define GSL_CONST_CGSM_STEFAN_BOLTZMANN_CONSTANT (5.67040047374e-5) /* g / K^4 s^3 */
|
||||||
|
#define GSL_CONST_CGSM_THOMSON_CROSS_SECTION (6.65245893699e-25) /* cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_BOHR_MAGNETON (9.27400899e-21) /* abamp cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_NUCLEAR_MAGNETON (5.05078317e-24) /* abamp cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_ELECTRON_MAGNETIC_MOMENT (9.28476362e-21) /* abamp cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_PROTON_MAGNETIC_MOMENT (1.410606633e-23) /* abamp cm^2 */
|
||||||
|
#define GSL_CONST_CGSM_FARADAY (9.64853429775e3) /* abamp s / mol */
|
||||||
|
#define GSL_CONST_CGSM_ELECTRON_CHARGE (1.602176487e-20) /* abamp s */
|
||||||
|
|
||||||
|
#endif /* __GSL_CONST_CGSM__ */
|
||||||
126
include/gsl/gsl_const_mksa.h
Normal file
126
include/gsl/gsl_const_mksa.h
Normal file
@ -0,0 +1,126 @@
|
|||||||
|
/* const/gsl_const_mksa.h
|
||||||
|
*
|
||||||
|
* Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005,
|
||||||
|
* 2006, 2007, 2008, 2009 Brian Gough
|
||||||
|
*
|
||||||
|
* This program is free software; you can redistribute it and/or modify
|
||||||
|
* it under the terms of the GNU General Public License as published by
|
||||||
|
* the Free Software Foundation; either version 3 of the License, or (at
|
||||||
|
* your option) any later version.
|
||||||
|
*
|
||||||
|
* This program is distributed in the hope that it will be useful, but
|
||||||
|
* WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||||
|
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
|
||||||
|
* General Public License for more details.
|
||||||
|
*
|
||||||
|
* You should have received a copy of the GNU General Public License
|
||||||
|
* along with this program; if not, write to the Free Software
|
||||||
|
* Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#ifndef __GSL_CONST_MKSA__
|
||||||
|
#define __GSL_CONST_MKSA__
|
||||||
|
|
||||||
|
#define GSL_CONST_MKSA_SPEED_OF_LIGHT (2.99792458e8) /* m / s */
|
||||||
|
#define GSL_CONST_MKSA_GRAVITATIONAL_CONSTANT (6.67428e-11) /* m^3 / kg s^2 */
|
||||||
|
#define GSL_CONST_MKSA_PLANCKS_CONSTANT_H (6.62606896e-34) /* kg m^2 / s */
|
||||||
|
#define GSL_CONST_MKSA_PLANCKS_CONSTANT_HBAR (1.05457162825e-34) /* kg m^2 / s */
|
||||||
|
#define GSL_CONST_MKSA_ASTRONOMICAL_UNIT (1.49597870691e11) /* m */
|
||||||
|
#define GSL_CONST_MKSA_LIGHT_YEAR (9.46053620707e15) /* m */
|
||||||
|
#define GSL_CONST_MKSA_PARSEC (3.08567758135e16) /* m */
|
||||||
|
#define GSL_CONST_MKSA_GRAV_ACCEL (9.80665e0) /* m / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_ELECTRON_VOLT (1.602176487e-19) /* kg m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_MASS_ELECTRON (9.10938188e-31) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_MASS_MUON (1.88353109e-28) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_MASS_PROTON (1.67262158e-27) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_MASS_NEUTRON (1.67492716e-27) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_RYDBERG (2.17987196968e-18) /* kg m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_BOLTZMANN (1.3806504e-23) /* kg m^2 / K s^2 */
|
||||||
|
#define GSL_CONST_MKSA_MOLAR_GAS (8.314472e0) /* kg m^2 / K mol s^2 */
|
||||||
|
#define GSL_CONST_MKSA_STANDARD_GAS_VOLUME (2.2710981e-2) /* m^3 / mol */
|
||||||
|
#define GSL_CONST_MKSA_MINUTE (6e1) /* s */
|
||||||
|
#define GSL_CONST_MKSA_HOUR (3.6e3) /* s */
|
||||||
|
#define GSL_CONST_MKSA_DAY (8.64e4) /* s */
|
||||||
|
#define GSL_CONST_MKSA_WEEK (6.048e5) /* s */
|
||||||
|
#define GSL_CONST_MKSA_INCH (2.54e-2) /* m */
|
||||||
|
#define GSL_CONST_MKSA_FOOT (3.048e-1) /* m */
|
||||||
|
#define GSL_CONST_MKSA_YARD (9.144e-1) /* m */
|
||||||
|
#define GSL_CONST_MKSA_MILE (1.609344e3) /* m */
|
||||||
|
#define GSL_CONST_MKSA_NAUTICAL_MILE (1.852e3) /* m */
|
||||||
|
#define GSL_CONST_MKSA_FATHOM (1.8288e0) /* m */
|
||||||
|
#define GSL_CONST_MKSA_MIL (2.54e-5) /* m */
|
||||||
|
#define GSL_CONST_MKSA_POINT (3.52777777778e-4) /* m */
|
||||||
|
#define GSL_CONST_MKSA_TEXPOINT (3.51459803515e-4) /* m */
|
||||||
|
#define GSL_CONST_MKSA_MICRON (1e-6) /* m */
|
||||||
|
#define GSL_CONST_MKSA_ANGSTROM (1e-10) /* m */
|
||||||
|
#define GSL_CONST_MKSA_HECTARE (1e4) /* m^2 */
|
||||||
|
#define GSL_CONST_MKSA_ACRE (4.04685642241e3) /* m^2 */
|
||||||
|
#define GSL_CONST_MKSA_BARN (1e-28) /* m^2 */
|
||||||
|
#define GSL_CONST_MKSA_LITER (1e-3) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_US_GALLON (3.78541178402e-3) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_QUART (9.46352946004e-4) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_PINT (4.73176473002e-4) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_CUP (2.36588236501e-4) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_FLUID_OUNCE (2.95735295626e-5) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_TABLESPOON (1.47867647813e-5) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_TEASPOON (4.92892159375e-6) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_CANADIAN_GALLON (4.54609e-3) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_UK_GALLON (4.546092e-3) /* m^3 */
|
||||||
|
#define GSL_CONST_MKSA_MILES_PER_HOUR (4.4704e-1) /* m / s */
|
||||||
|
#define GSL_CONST_MKSA_KILOMETERS_PER_HOUR (2.77777777778e-1) /* m / s */
|
||||||
|
#define GSL_CONST_MKSA_KNOT (5.14444444444e-1) /* m / s */
|
||||||
|
#define GSL_CONST_MKSA_POUND_MASS (4.5359237e-1) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_OUNCE_MASS (2.8349523125e-2) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_TON (9.0718474e2) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_METRIC_TON (1e3) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_UK_TON (1.0160469088e3) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_TROY_OUNCE (3.1103475e-2) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_CARAT (2e-4) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_UNIFIED_ATOMIC_MASS (1.660538782e-27) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_GRAM_FORCE (9.80665e-3) /* kg m / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_POUND_FORCE (4.44822161526e0) /* kg m / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_KILOPOUND_FORCE (4.44822161526e3) /* kg m / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_POUNDAL (1.38255e-1) /* kg m / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_CALORIE (4.1868e0) /* kg m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_BTU (1.05505585262e3) /* kg m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_THERM (1.05506e8) /* kg m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_HORSEPOWER (7.457e2) /* kg m^2 / s^3 */
|
||||||
|
#define GSL_CONST_MKSA_BAR (1e5) /* kg / m s^2 */
|
||||||
|
#define GSL_CONST_MKSA_STD_ATMOSPHERE (1.01325e5) /* kg / m s^2 */
|
||||||
|
#define GSL_CONST_MKSA_TORR (1.33322368421e2) /* kg / m s^2 */
|
||||||
|
#define GSL_CONST_MKSA_METER_OF_MERCURY (1.33322368421e5) /* kg / m s^2 */
|
||||||
|
#define GSL_CONST_MKSA_INCH_OF_MERCURY (3.38638815789e3) /* kg / m s^2 */
|
||||||
|
#define GSL_CONST_MKSA_INCH_OF_WATER (2.490889e2) /* kg / m s^2 */
|
||||||
|
#define GSL_CONST_MKSA_PSI (6.89475729317e3) /* kg / m s^2 */
|
||||||
|
#define GSL_CONST_MKSA_POISE (1e-1) /* kg m^-1 s^-1 */
|
||||||
|
#define GSL_CONST_MKSA_STOKES (1e-4) /* m^2 / s */
|
||||||
|
#define GSL_CONST_MKSA_STILB (1e4) /* cd / m^2 */
|
||||||
|
#define GSL_CONST_MKSA_LUMEN (1e0) /* cd sr */
|
||||||
|
#define GSL_CONST_MKSA_LUX (1e0) /* cd sr / m^2 */
|
||||||
|
#define GSL_CONST_MKSA_PHOT (1e4) /* cd sr / m^2 */
|
||||||
|
#define GSL_CONST_MKSA_FOOTCANDLE (1.076e1) /* cd sr / m^2 */
|
||||||
|
#define GSL_CONST_MKSA_LAMBERT (1e4) /* cd sr / m^2 */
|
||||||
|
#define GSL_CONST_MKSA_FOOTLAMBERT (1.07639104e1) /* cd sr / m^2 */
|
||||||
|
#define GSL_CONST_MKSA_CURIE (3.7e10) /* 1 / s */
|
||||||
|
#define GSL_CONST_MKSA_ROENTGEN (2.58e-4) /* A s / kg */
|
||||||
|
#define GSL_CONST_MKSA_RAD (1e-2) /* m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_SOLAR_MASS (1.98892e30) /* kg */
|
||||||
|
#define GSL_CONST_MKSA_BOHR_RADIUS (5.291772083e-11) /* m */
|
||||||
|
#define GSL_CONST_MKSA_NEWTON (1e0) /* kg m / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_DYNE (1e-5) /* kg m / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_JOULE (1e0) /* kg m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_ERG (1e-7) /* kg m^2 / s^2 */
|
||||||
|
#define GSL_CONST_MKSA_STEFAN_BOLTZMANN_CONSTANT (5.67040047374e-8) /* kg / K^4 s^3 */
|
||||||
|
#define GSL_CONST_MKSA_THOMSON_CROSS_SECTION (6.65245893699e-29) /* m^2 */
|
||||||
|
#define GSL_CONST_MKSA_BOHR_MAGNETON (9.27400899e-24) /* A m^2 */
|
||||||
|
#define GSL_CONST_MKSA_NUCLEAR_MAGNETON (5.05078317e-27) /* A m^2 */
|
||||||
|
#define GSL_CONST_MKSA_ELECTRON_MAGNETIC_MOMENT (9.28476362e-24) /* A m^2 */
|
||||||
|
#define GSL_CONST_MKSA_PROTON_MAGNETIC_MOMENT (1.410606633e-26) /* A m^2 */
|
||||||
|
#define GSL_CONST_MKSA_FARADAY (9.64853429775e4) /* A s / mol */
|
||||||
|
#define GSL_CONST_MKSA_ELECTRON_CHARGE (1.602176487e-19) /* A s */
|
||||||
|
#define GSL_CONST_MKSA_VACUUM_PERMITTIVITY (8.854187817e-12) /* A^2 s^4 / kg m^3 */
|
||||||
|
#define GSL_CONST_MKSA_VACUUM_PERMEABILITY (1.25663706144e-6) /* kg m / A^2 s^2 */
|
||||||
|
#define GSL_CONST_MKSA_DEBYE (3.33564095198e-30) /* A s^2 / m^2 */
|
||||||
|
#define GSL_CONST_MKSA_GAUSS (1e-4) /* kg / A s^2 */
|
||||||
|
|
||||||
|
#endif /* __GSL_CONST_MKSA__ */
|
||||||
43
include/gsl/gsl_const_num.h
Normal file
43
include/gsl/gsl_const_num.h
Normal file
@ -0,0 +1,43 @@
|
|||||||
|
/* const/gsl_const_num.h
|
||||||
|
*
|
||||||
|
* Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005,
|
||||||
|
* 2006, 2007, 2008, 2009 Brian Gough
|
||||||
|
*
|
||||||
|
* This program is free software; you can redistribute it and/or modify
|
||||||
|
* it under the terms of the GNU General Public License as published by
|
||||||
|
* the Free Software Foundation; either version 3 of the License, or (at
|
||||||
|
* your option) any later version.
|
||||||
|
*
|
||||||
|
* This program is distributed in the hope that it will be useful, but
|
||||||
|
* WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||||
|
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
|
||||||
|
* General Public License for more details.
|
||||||
|
*
|
||||||
|
* You should have received a copy of the GNU General Public License
|
||||||
|
* along with this program; if not, write to the Free Software
|
||||||
|
* Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#ifndef __GSL_CONST_NUM__
|
||||||
|
#define __GSL_CONST_NUM__
|
||||||
|
|
||||||
|
#define GSL_CONST_NUM_FINE_STRUCTURE (7.297352533e-3) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_AVOGADRO (6.02214199e23) /* 1 / mol */
|
||||||
|
#define GSL_CONST_NUM_YOTTA (1e24) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_ZETTA (1e21) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_EXA (1e18) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_PETA (1e15) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_TERA (1e12) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_GIGA (1e9) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_MEGA (1e6) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_KILO (1e3) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_MILLI (1e-3) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_MICRO (1e-6) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_NANO (1e-9) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_PICO (1e-12) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_FEMTO (1e-15) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_ATTO (1e-18) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_ZEPTO (1e-21) /* 1 */
|
||||||
|
#define GSL_CONST_NUM_YOCTO (1e-24) /* 1 */
|
||||||
|
|
||||||
|
#endif /* __GSL_CONST_NUM__ */
|
||||||
58
include/property.h
Normal file
58
include/property.h
Normal file
@ -0,0 +1,58 @@
|
|||||||
|
#ifndef __property__
|
||||||
|
#define __property__
|
||||||
|
|
||||||
|
#define READ_ONLY 1
|
||||||
|
#define WRITE_ONLY 2
|
||||||
|
#define READ_WRITE 3
|
||||||
|
|
||||||
|
template <typename Container, typename ValueType, int nPropType>
|
||||||
|
class property {
|
||||||
|
public:
|
||||||
|
property() {
|
||||||
|
m_cObject = NULL;
|
||||||
|
Set = NULL;
|
||||||
|
Get = NULL;
|
||||||
|
}
|
||||||
|
//-- This to set a pointer to the class that contain the
|
||||||
|
// property --
|
||||||
|
void setContainer(Container* cObject) { m_cObject = cObject; }
|
||||||
|
//-- Set the set member function that will change the value --
|
||||||
|
void setter(void (Container::*pSet)(ValueType value)) {
|
||||||
|
if ((nPropType == WRITE_ONLY) || (nPropType == READ_WRITE))
|
||||||
|
Set = pSet;
|
||||||
|
else
|
||||||
|
Set = NULL;
|
||||||
|
}
|
||||||
|
//-- Set the get member function that will retrieve the value --
|
||||||
|
void getter(ValueType (Container::*pGet)()) {
|
||||||
|
if ((nPropType == READ_ONLY) || (nPropType == READ_WRITE))
|
||||||
|
Get = pGet;
|
||||||
|
else
|
||||||
|
Get = NULL;
|
||||||
|
}
|
||||||
|
//-- Overload the '=' sign to set the value using the set
|
||||||
|
// member --
|
||||||
|
ValueType operator=(const ValueType& value) {
|
||||||
|
assert(m_cObject != NULL);
|
||||||
|
assert(Set != NULL);
|
||||||
|
(m_cObject->*Set)(value);
|
||||||
|
return value;
|
||||||
|
}
|
||||||
|
//-- To make possible to cast the property class to the
|
||||||
|
// internal type --
|
||||||
|
operator ValueType() {
|
||||||
|
assert(m_cObject != NULL);
|
||||||
|
assert(Get != NULL);
|
||||||
|
return (m_cObject->*Get)();
|
||||||
|
}
|
||||||
|
|
||||||
|
private:
|
||||||
|
Container* m_cObject; //-- Pointer to the module that
|
||||||
|
// contains the property --
|
||||||
|
void (Container::*Set)(ValueType value);
|
||||||
|
//-- Pointer to set member function --
|
||||||
|
ValueType (Container::*Get)();
|
||||||
|
//-- Pointer to get member function --
|
||||||
|
};
|
||||||
|
|
||||||
|
#endif
|
||||||
43
include/utils.h
Normal file
43
include/utils.h
Normal file
@ -0,0 +1,43 @@
|
|||||||
|
#ifndef __utils__
|
||||||
|
#define __utils__
|
||||||
|
|
||||||
|
#include <cmath>
|
||||||
|
#include <vector>
|
||||||
|
|
||||||
|
template <typename T>
|
||||||
|
std::vector<T> cutArrs(std::vector<T> &Arrs, int begin, int end) {
|
||||||
|
std::vector<T> result;
|
||||||
|
result.assign(Arrs.begin() + begin, Arrs.begin() + end);
|
||||||
|
return result;
|
||||||
|
}
|
||||||
|
|
||||||
|
template <typename T>
|
||||||
|
double average(T x, int len) {
|
||||||
|
double sum = 0;
|
||||||
|
for (int i = 0; i < len; i++) sum += x[i];
|
||||||
|
return sum / len;
|
||||||
|
}
|
||||||
|
|
||||||
|
template <typename T>
|
||||||
|
double variance(T x, int len) {
|
||||||
|
double sum = 0;
|
||||||
|
double avg = average(x, len);
|
||||||
|
for (int i = 0; i < len; i++) sum += pow(x[i] - avg, 2);
|
||||||
|
return sum / len;
|
||||||
|
}
|
||||||
|
|
||||||
|
template <typename T>
|
||||||
|
double standardDev(T x, int len) {
|
||||||
|
double var = variance(x, len);
|
||||||
|
return sqrt(var);
|
||||||
|
}
|
||||||
|
|
||||||
|
template <typename T>
|
||||||
|
double maxBias(T x, int len) {
|
||||||
|
double res = -1;
|
||||||
|
double avg = average(x, len);
|
||||||
|
for (int i = 0; i < len; i++) res = std::max(res, abs(avg - x[i]));
|
||||||
|
return res;
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
286
main.cpp
Normal file
286
main.cpp
Normal file
@ -0,0 +1,286 @@
|
|||||||
|
#include <constant.h>
|
||||||
|
#include <matplotlibcpp.h>
|
||||||
|
#include <util/argparse.h>
|
||||||
|
#include <utils.h>
|
||||||
|
|
||||||
|
#include <Eigen/Dense>
|
||||||
|
#include <cmath>
|
||||||
|
#include <ctime>
|
||||||
|
#include <fstream>
|
||||||
|
#include <iostream>
|
||||||
|
#include <random>
|
||||||
|
#include <vector>
|
||||||
|
|
||||||
|
using namespace std;
|
||||||
|
using Eigen::Vector2d;
|
||||||
|
namespace plt = matplotlibcpp;
|
||||||
|
|
||||||
|
#define PI GSL_CONST_NUM_PI
|
||||||
|
#define kb GSL_CONST_MKSA_BOLTZMANN
|
||||||
|
|
||||||
|
#define sigma 3.405e-10
|
||||||
|
#define epsilon 1.65e-21
|
||||||
|
#define mass (6.63382e-26 / 39.95)
|
||||||
|
#define tem (epsilon / kb)
|
||||||
|
#define vel sqrt(epsilon / mass)
|
||||||
|
#define tim (sigma * sqrt(mass / epsilon))
|
||||||
|
#define M 39.95
|
||||||
|
|
||||||
|
bool debug;
|
||||||
|
int N, W, Epoch;
|
||||||
|
double L, T, dt, eps;
|
||||||
|
|
||||||
|
class Molecule {
|
||||||
|
public:
|
||||||
|
Molecule(){};
|
||||||
|
Molecule(double m, Vector2d r0, Vector2d v0) {
|
||||||
|
r = r0;
|
||||||
|
v = v0;
|
||||||
|
cnt = 0;
|
||||||
|
length = 0;
|
||||||
|
lastCrash = 0;
|
||||||
|
this->m = m;
|
||||||
|
};
|
||||||
|
~Molecule(){};
|
||||||
|
|
||||||
|
public:
|
||||||
|
int cnt, lastCrash;
|
||||||
|
double m, length;
|
||||||
|
Vector2d a, aPre, r, v;
|
||||||
|
|
||||||
|
public:
|
||||||
|
void warp() {
|
||||||
|
r[0] -= L * floor(r[0] / L);
|
||||||
|
r[1] -= L * floor(r[1] / L);
|
||||||
|
}
|
||||||
|
void crash(int index) {
|
||||||
|
cnt += 1;
|
||||||
|
length += v.norm() * (index - lastCrash) * dt;
|
||||||
|
lastCrash = index;
|
||||||
|
}
|
||||||
|
void stretch(double factor) { v *= factor; }
|
||||||
|
};
|
||||||
|
|
||||||
|
Vector2d separateDistance(Vector2d ra, Vector2d rb) {
|
||||||
|
double dx = ra[0] - rb[0];
|
||||||
|
double dy = ra[1] - rb[1];
|
||||||
|
if (dx > L / 2)
|
||||||
|
dx -= L;
|
||||||
|
else if (dx < -L / 2)
|
||||||
|
dx += L;
|
||||||
|
if (dy > L / 2)
|
||||||
|
dy -= L;
|
||||||
|
else if (dy < -L / 2)
|
||||||
|
dy += L;
|
||||||
|
return Vector2d(dx, dy);
|
||||||
|
}
|
||||||
|
|
||||||
|
double lennardJones(Vector2d r) { return 4 * (pow(1. / r.norm(), 12) - pow(1. / r.norm(), 6)); }
|
||||||
|
|
||||||
|
Vector2d lennardJonesFource(Vector2d r) {
|
||||||
|
double fm = 48 * (pow(1. / r.norm(), 14) - 0.5 * pow(1. / r.norm(), 8));
|
||||||
|
return fm * r;
|
||||||
|
}
|
||||||
|
|
||||||
|
double getKinetic(vector<Molecule> mol) {
|
||||||
|
double Ek = 0;
|
||||||
|
for (int i = 0; i < N; i++) Ek += 0.5 * mol[i].m * mol[i].v.squaredNorm();
|
||||||
|
return Ek;
|
||||||
|
}
|
||||||
|
|
||||||
|
double getPotential(vector<Molecule> mol) {
|
||||||
|
double Vr = 0;
|
||||||
|
for (int i = 0; i < N; i++)
|
||||||
|
for (int j = i + 1; j < N; j++) Vr += lennardJones(separateDistance(mol[i].r, mol[j].r));
|
||||||
|
return Vr;
|
||||||
|
}
|
||||||
|
|
||||||
|
double getEnergy(vector<Molecule> mol) {
|
||||||
|
double Ek = getKinetic(mol);
|
||||||
|
double Vr = getPotential(mol);
|
||||||
|
return Ek + Vr;
|
||||||
|
}
|
||||||
|
|
||||||
|
double getTemperature(vector<Molecule> mol) {
|
||||||
|
double Ek = getKinetic(mol);
|
||||||
|
return Ek / (N - 1);
|
||||||
|
}
|
||||||
|
|
||||||
|
double getPressure(vector<Molecule> mol) {
|
||||||
|
double Te = getTemperature(mol);
|
||||||
|
double p = N * Te;
|
||||||
|
|
||||||
|
Vector2d r, f;
|
||||||
|
for (int i = 1; i < N; i++)
|
||||||
|
for (int j = 0; j < i; j++) {
|
||||||
|
r = separateDistance(mol[i].r, mol[j].r);
|
||||||
|
f = lennardJonesFource(r);
|
||||||
|
p += r.dot(f) / 2;
|
||||||
|
}
|
||||||
|
return p / pow(L, 2);
|
||||||
|
}
|
||||||
|
|
||||||
|
int main(int argc, char const *argv[]) {
|
||||||
|
auto args = util::argparser("Argon MD Simulate");
|
||||||
|
args.set_program_name("ComSim")
|
||||||
|
.add_help_option()
|
||||||
|
.add_argument<double>("length", "length of box in sigma")
|
||||||
|
.add_argument<int>("number", "number of particles")
|
||||||
|
.add_argument<double>("temperature", "temperature in Kelvin")
|
||||||
|
.add_option("-D", "--debug", "debug mode")
|
||||||
|
.add_option<int>("-E", "--epoch", "maximum number of rounds simulated,\ndefault is 10000", 10000)
|
||||||
|
.add_option<int>("-W", "--width", "width of window to get average,\ndefault is 1000", 1000)
|
||||||
|
.add_option<double>("", "--dt", "delta t to simualte,\ndefault is 0.01", 0.01)
|
||||||
|
.add_option<double>("", "--eps", "error t0 end simualte,\ndefault is 0.01", 0.01)
|
||||||
|
.parse(argc, argv);
|
||||||
|
|
||||||
|
L = args.get_argument_double("length");
|
||||||
|
N = args.get_argument_int("number");
|
||||||
|
T = args.get_argument_double("temperature") / tem;
|
||||||
|
debug = args.get_option_bool("-D");
|
||||||
|
Epoch = args.get_option_int("-E");
|
||||||
|
W = min(args.get_option_int("-W"), Epoch);
|
||||||
|
dt = args.get_option_double("--dt");
|
||||||
|
eps = args.get_option_double("--eps");
|
||||||
|
|
||||||
|
int cnt = 0;
|
||||||
|
double fac, eqT, eqE, eqP;
|
||||||
|
vector<Molecule> argon(N);
|
||||||
|
Vector2d Vc = Vector2d(0, 0);
|
||||||
|
vector<double> x(N), y(N);
|
||||||
|
vector<double> Ti, Te, MTe, En, MEn, Pr, MPr;
|
||||||
|
|
||||||
|
default_random_engine seed(time(NULL));
|
||||||
|
uniform_real_distribution<double> u01(0, 1);
|
||||||
|
normal_distribution<double> gauss(0, sqrt(T * tem * kb / (M * mass)));
|
||||||
|
|
||||||
|
int NM = sqrt(N);
|
||||||
|
double H = (L - 1.) / (NM - 1);
|
||||||
|
for (int i = 0; i < N; i++) {
|
||||||
|
double vx = gauss(seed) / vel;
|
||||||
|
double vy = gauss(seed) / vel;
|
||||||
|
|
||||||
|
argon[i] = Molecule(M, Vector2d((i / NM) * H + 0.5, (i % NM) * H + 0.5), Vector2d(vx, vy));
|
||||||
|
}
|
||||||
|
|
||||||
|
for (int i = 0; i < N; i++) Vc += argon[i].v;
|
||||||
|
Vc /= N;
|
||||||
|
for (int i = 0; i < N; i++) argon[i].v -= Vc;
|
||||||
|
eqT = getTemperature(argon);
|
||||||
|
|
||||||
|
do {
|
||||||
|
fac = sqrt(T / eqT);
|
||||||
|
for (int i = 0; i < N; i++) {
|
||||||
|
argon[i].stretch(fac);
|
||||||
|
argon[i].a = Vector2d(0, 0);
|
||||||
|
for (int j = i + 1; j < N; j++) {
|
||||||
|
Vector2d f = lennardJonesFource(separateDistance(argon[i].r, argon[j].r));
|
||||||
|
argon[i].a += f;
|
||||||
|
argon[j].a -= f;
|
||||||
|
}
|
||||||
|
argon[i].a /= argon[i].m;
|
||||||
|
}
|
||||||
|
|
||||||
|
Ti.push_back(Epoch * cnt * dt);
|
||||||
|
Te.push_back(getTemperature(argon));
|
||||||
|
En.push_back(getEnergy(argon));
|
||||||
|
Pr.push_back(getPressure(argon));
|
||||||
|
MTe.push_back(Te[Epoch * cnt]);
|
||||||
|
MEn.push_back(En[Epoch * cnt]);
|
||||||
|
MPr.push_back(Pr[Epoch * cnt]);
|
||||||
|
|
||||||
|
for (int i = 1; i < Epoch; i++) {
|
||||||
|
for (int j = 0; j < N; j++) {
|
||||||
|
argon[j].r += argon[j].v * dt + argon[j].a * pow(dt, 2) / 2;
|
||||||
|
argon[j].aPre = argon[j].a;
|
||||||
|
argon[j].a = Vector2d(0, 0);
|
||||||
|
}
|
||||||
|
for (int j = 0; j < N; j++) {
|
||||||
|
for (int k = j + 1; k < N; k++) {
|
||||||
|
Vector2d f = lennardJonesFource(separateDistance(argon[j].r, argon[k].r));
|
||||||
|
argon[j].a += f;
|
||||||
|
argon[k].a -= f;
|
||||||
|
}
|
||||||
|
argon[j].a /= argon[j].m;
|
||||||
|
argon[j].v += (argon[j].aPre + argon[j].a) * dt / 2;
|
||||||
|
argon[j].warp();
|
||||||
|
}
|
||||||
|
|
||||||
|
int k = i + Epoch * cnt;
|
||||||
|
Ti.push_back(k * dt);
|
||||||
|
Te.push_back(getTemperature(argon));
|
||||||
|
En.push_back(getEnergy(argon));
|
||||||
|
Pr.push_back(getPressure(argon));
|
||||||
|
|
||||||
|
if (i >= W) {
|
||||||
|
MTe.push_back((MTe[k - 1] * W + Te[k] - Te[k - W]) / W);
|
||||||
|
MEn.push_back((MEn[k - 1] * W + En[k] - En[k - W]) / W);
|
||||||
|
MPr.push_back((MPr[k - 1] * W + Pr[k] - Pr[k - W]) / W);
|
||||||
|
} else {
|
||||||
|
MTe.push_back((MTe[k - 1] * i + Te[k]) / (i + 1));
|
||||||
|
MEn.push_back((MEn[k - 1] * i + En[k]) / (i + 1));
|
||||||
|
MPr.push_back((MPr[k - 1] * i + Pr[k]) / (i + 1));
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
cnt += 1;
|
||||||
|
eqT = average(cutArrs(MTe, Epoch * cnt - W, Epoch * cnt - 1), W);
|
||||||
|
eqE = average(cutArrs(MEn, Epoch * cnt - W, Epoch * cnt - 1), W);
|
||||||
|
eqP = average(cutArrs(MPr, Epoch * cnt - W, Epoch * cnt - 1), W);
|
||||||
|
if (debug) cout << eqT * tem << ", " << abs(eqT - T) / T << ", " << eqE << ", " << eqP << endl;
|
||||||
|
|
||||||
|
if (abs(eqT - T) / T < eps) break;
|
||||||
|
} while (1);
|
||||||
|
cout << eqT * tem << ", " << abs(eqT - T) / T << ", " << eqE << ", " << eqP << endl;
|
||||||
|
|
||||||
|
plt::figure_size(900, 600);
|
||||||
|
plt::subplot(3, 1, 1);
|
||||||
|
plt::named_plot("Instant", Ti, Te);
|
||||||
|
plt::named_plot("Average", Ti, MTe);
|
||||||
|
plt::legend();
|
||||||
|
plt::title("Equilibrium Temperature : " + to_string(eqT));
|
||||||
|
plt::xlabel("Time / ($\\sigma\\sqrt{m/\\epsilon}$)");
|
||||||
|
plt::ylabel("Temperature / ($\\epsilon/k_b$)");
|
||||||
|
|
||||||
|
plt::subplot(3, 1, 2);
|
||||||
|
plt::named_plot("Instant", Ti, En);
|
||||||
|
plt::named_plot("Average", Ti, MEn);
|
||||||
|
plt::legend();
|
||||||
|
plt::title("Equilibrium Energy : " + to_string(eqE));
|
||||||
|
plt::xlabel("Time / ($\\sigma\\sqrt{m/\\epsilon}$)");
|
||||||
|
plt::ylabel("Energy / ($\\epsilon$)");
|
||||||
|
|
||||||
|
plt::subplot(3, 1, 3);
|
||||||
|
plt::named_plot("Instant", Ti, Pr);
|
||||||
|
plt::named_plot("Average", Ti, MPr);
|
||||||
|
plt::legend();
|
||||||
|
plt::title("Equilibrium Pressure : " + to_string(eqP));
|
||||||
|
plt::xlabel("Time / ($\\sigma\\sqrt{m/\\epsilon}$)");
|
||||||
|
plt::ylabel("Pressure / ($\\epsilon/\\sigma^2$)");
|
||||||
|
|
||||||
|
plt::suptitle("Argon N = " + to_string(N));
|
||||||
|
plt::tight_layout();
|
||||||
|
plt::save("result.png");
|
||||||
|
plt::show();
|
||||||
|
|
||||||
|
return 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
/*
|
||||||
|
Unit of quantities:
|
||||||
|
Length : σ (Lennard-Jones parameters)
|
||||||
|
Energy : ε (Lennard-Jones parameters)
|
||||||
|
Masses : m (mass of the atom)
|
||||||
|
Velocity : sqrt(ε / m)
|
||||||
|
Time : σ * sqrt(m / ε)
|
||||||
|
Temperature : ε / k (k is Boltzmann's constant)
|
||||||
|
*/
|
||||||
|
|
||||||
|
/*
|
||||||
|
2D Maxwell Distribution
|
||||||
|
normal_distribution<double> gauss(0, sqrt(T * kb / m));
|
||||||
|
vector<double> x(100000);
|
||||||
|
for (int i = 0; i < 100000; i++) x[i] = sqrt(pow(gauss(seed), 2) + pow(gauss(seed), 2));
|
||||||
|
plt::hist(x, 100);
|
||||||
|
plt::show();
|
||||||
|
*/
|
||||||
13
xmake.lua
Normal file
13
xmake.lua
Normal file
@ -0,0 +1,13 @@
|
|||||||
|
set_project("ComSim")
|
||||||
|
add_requires("eigen", "openmp")
|
||||||
|
add_requires("cmake::Python3", {alias = "python", system = true, configs = {components = {"Development", "NumPy"}}})
|
||||||
|
add_rules("mode.debug", "mode.release")
|
||||||
|
|
||||||
|
target("ComSim")
|
||||||
|
set_kind("binary")
|
||||||
|
add_files("main.cpp")
|
||||||
|
add_packages("eigen", "openmp", "python")
|
||||||
|
add_includedirs("include")
|
||||||
|
add_includedirs("/home/fox/.local/include")
|
||||||
|
add_includedirs("/home/fox/miniconda3/lib/python3.9/site-packages/numpy/core/include")
|
||||||
|
set_installdir("$(projectdir)/build")
|
||||||
Loading…
Reference in New Issue
Block a user