From ceffeef30f3e13eec507bedb74149951f47ff211 Mon Sep 17 00:00:00 2001 From: longfellowJian <779035789@qq.com> Date: Thu, 27 Mar 2025 14:51:37 +0800 Subject: [PATCH] =?UTF-8?q?=E6=8F=90=E4=BA=A4=EF=BC=9A=E5=88=9D=E5=A7=8B?= =?UTF-8?q?=E5=8C=96?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- .gitignore | 8 + LICENSE | 127 ++++++++++ README.md | 53 +++++ examples/nanodrop-dna-measurements-01.twbk | Bin 0 -> 577405 bytes examples/nanodrop-dna-measurements-02.twbk | Bin 0 -> 305240 bytes setup.py | 32 +++ tbwk/Measurement.py | 224 ++++++++++++++++++ tbwk/Properties.py | 255 +++++++++++++++++++++ tbwk/RawOpener.py | 216 +++++++++++++++++ tbwk/Worksheet.py | 60 +++++ tbwk/__init__.py | 0 test.py | 8 + tests/test_NucleicAcid_Worksheet.py | 75 ++++++ tests/test_Properties_Value.py | 36 +++ 14 files changed, 1094 insertions(+) create mode 100644 .gitignore create mode 100644 LICENSE create mode 100644 README.md create mode 100644 examples/nanodrop-dna-measurements-01.twbk create mode 100644 examples/nanodrop-dna-measurements-02.twbk create mode 100644 setup.py create mode 100644 tbwk/Measurement.py create mode 100644 tbwk/Properties.py create mode 100644 tbwk/RawOpener.py create mode 100644 tbwk/Worksheet.py create mode 100644 tbwk/__init__.py create mode 100644 test.py create mode 100644 tests/test_NucleicAcid_Worksheet.py create mode 100644 tests/test_Properties_Value.py diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..7b3c072 --- /dev/null +++ b/.gitignore @@ -0,0 +1,8 @@ +.idea/* +*. + +__pycache__/* + +build/* +dist/* +*.egg-info/* \ No newline at end of file diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..9e32cde --- /dev/null +++ b/LICENSE @@ -0,0 +1,127 @@ + 木兰宽松许可证, 第2版 + + 木兰宽松许可证, 第2版 + 2020年1月 http://license.coscl.org.cn/MulanPSL2 + + + 您对“软件”的复制、使用、修改及分发受木兰宽松许可证,第2版(“本许可证”)的如下条款的约束: + + 0. 定义 + + “软件”是指由“贡献”构成的许可在“本许可证”下的程序和相关文档的集合。 + + “贡献”是指由任一“贡献者”许可在“本许可证”下的受版权法保护的作品。 + + “贡献者”是指将受版权法保护的作品许可在“本许可证”下的自然人或“法人实体”。 + + “法人实体”是指提交贡献的机构及其“关联实体”。 + + “关联实体”是指,对“本许可证”下的行为方而言,控制、受控制或与其共同受控制的机构,此处的控制是指有受控方或共同受控方至少50%直接或间接的投票权、资金或其他有价证券。 + + 1. 授予版权许可 + + 每个“贡献者”根据“本许可证”授予您永久性的、全球性的、免费的、非独占的、不可撤销的版权许可,您可以复制、使用、修改、分发其“贡献”,不论修改与否。 + + 2. 授予专利许可 + + 每个“贡献者”根据“本许可证”授予您永久性的、全球性的、免费的、非独占的、不可撤销的(根据本条规定撤销除外)专利许可,供您制造、委托制造、使用、许诺销售、销售、进口其“贡献”或以其他方式转移其“贡献”。前述专利许可仅限于“贡献者”现在或将来拥有或控制的其“贡献”本身或其“贡献”与许可“贡献”时的“软件”结合而将必然会侵犯的专利权利要求,不包括对“贡献”的修改或包含“贡献”的其他结合。如果您或您的“关联实体”直接或间接地,就“软件”或其中的“贡献”对任何人发起专利侵权诉讼(包括反诉或交叉诉讼)或其他专利维权行动,指控其侵犯专利权,则“本许可证”授予您对“软件”的专利许可自您提起诉讼或发起维权行动之日终止。 + + 3. 无商标许可 + + “本许可证”不提供对“贡献者”的商品名称、商标、服务标志或产品名称的商标许可,但您为满足第4条规定的声明义务而必须使用除外。 + + 4. 分发限制 + + 您可以在任何媒介中将“软件”以源程序形式或可执行形式重新分发,不论修改与否,但您必须向接收者提供“本许可证”的副本,并保留“软件”中的版权、商标、专利及免责声明。 + + 5. 免责声明与责任限制 + + “软件”及其中的“贡献”在提供时不带任何明示或默示的担保。在任何情况下,“贡献者”或版权所有者不对任何人因使用“软件”或其中的“贡献”而引发的任何直接或间接损失承担责任,不论因何种原因导致或者基于何种法律理论,即使其曾被建议有此种损失的可能性。 + + 6. 语言 + “本许可证”以中英文双语表述,中英文版本具有同等法律效力。如果中英文版本存在任何冲突不一致,以中文版为准。 + + 条款结束 + + 如何将木兰宽松许可证,第2版,应用到您的软件 + + 如果您希望将木兰宽松许可证,第2版,应用到您的新软件,为了方便接收者查阅,建议您完成如下三步: + + 1, 请您补充如下声明中的空白,包括软件名、软件的首次发表年份以及您作为版权人的名字; + + 2, 请您在软件包的一级目录下创建以“LICENSE”为名的文件,将整个许可证文本放入该文件中; + + 3, 请将如下声明文本放入每个源文件的头部注释中。 + + Copyright (c) [Year] [name of copyright holder] + [Software Name] is licensed under Mulan PSL v2. + You can use this software according to the terms and conditions of the Mulan PSL v2. + You may obtain a copy of Mulan PSL v2 at: + http://license.coscl.org.cn/MulanPSL2 + THIS SOFTWARE IS PROVIDED ON AN "AS IS" BASIS, WITHOUT WARRANTIES OF ANY KIND, EITHER EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO NON-INFRINGEMENT, MERCHANTABILITY OR FIT FOR A PARTICULAR PURPOSE. + See the Mulan PSL v2 for more details. + + + Mulan Permissive Software License,Version 2 + + Mulan Permissive Software License,Version 2 (Mulan PSL v2) + January 2020 http://license.coscl.org.cn/MulanPSL2 + + Your reproduction, use, modification and distribution of the Software shall be subject to Mulan PSL v2 (this License) with the following terms and conditions: + + 0. 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IN THE CASE OF DIVERGENCE BETWEEN THE CHINESE AND ENGLISH VERSIONS, THE CHINESE VERSION SHALL PREVAIL. + + END OF THE TERMS AND CONDITIONS + + How to Apply the Mulan Permissive Software License,Version 2 (Mulan PSL v2) to Your Software + + To apply the Mulan PSL v2 to your work, for easy identification by recipients, you are suggested to complete following three steps: + + i Fill in the blanks in following statement, including insert your software name, the year of the first publication of your software, and your name identified as the copyright owner; + + ii Create a file named “LICENSE” which contains the whole context of this License in the first directory of your software package; + + iii Attach the statement to the appropriate annotated syntax at the beginning of each source file. + + + Copyright (c) [Year] [name of copyright holder] + [Software Name] is licensed under Mulan PSL v2. + You can use this software according to the terms and conditions of the Mulan PSL v2. + You may obtain a copy of Mulan PSL v2 at: + http://license.coscl.org.cn/MulanPSL2 + THIS SOFTWARE IS PROVIDED ON AN "AS IS" BASIS, WITHOUT WARRANTIES OF ANY KIND, EITHER EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO NON-INFRINGEMENT, MERCHANTABILITY OR FIT FOR A PARTICULAR PURPOSE. + See the Mulan PSL v2 for more details. diff --git a/README.md b/README.md new file mode 100644 index 0000000..d3ccac7 --- /dev/null +++ b/README.md @@ -0,0 +1,53 @@ +# tbwk-opener +A python package to open and read tbwk files generated from the NanoDrop 2000 software. + +Testing: ![Python application](https://github.com/Gillingham-Lab/tbwk-opener/workflows/Python%20application/badge.svg) + +## Features +This library has so far only been tested with Nucleic Acid worksheets. + +- Can import tbwk files to read measurements contained within the file +- Successfully reads y- and x-values of a recorded spectrum +- Also reports on tabled data contained in the worksheet (such as A260 for nucleic acids, +or direct nucleic concentration as chosen by the method) + +A protein worksheet (no example provided) showed similar behaviour and should work without any issues. + +## Installation + +Make sure you've installed numpy and scipy before attempting to install tbwk-opener from pip, then use: + +```shell script +pip install tbwk-opener +``` + + +## Usage + +Get all measurements from a worksheet and report on concentration using the absorption at 260 nm: + +```python +from tbwk import Worksheet + +worksheet = Worksheet.import_worksheet("examples/nanodrop-dna-measurements-01.twbk") + +factor = (2.05 + 2.30)/2 # μM per absorption unit +for measurement in worksheet: + print(f"{measurement.title:20}{measurement.get_absorption_at(260)*factor:.2f} μM") +``` + +```text +wash 0.18 μM +blank 0.02 μM +BSD01 61.47 μM +BSD01 61.11 μM +BSD01 cntl A1 37.87 μM +wash 0.57 μM +BSD01 cntl A2 33.94 μM +wash 0.27 μM +BSD01 cntl A3 44.39 μM +BSD01 cntl A3 0.35 μM +BSD01 cntl A4 40.00 μM +wash 0.05 μM +wash 0.02 μM +``` 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zT8nEOwno5xmLi1$xUc17y;m($2QPM_Kj$VJ{#3X7UOH}AJ$w@_EkdV@M}Z+mH{O= zAf3T}WN(&cFk2qAs+b^9t2k^2v?JDFQih;&I{{}{>4El@hEaL$BXk)`17w#2FnnU_ zv@imU{XB%jkjYsx&8(Z3V0k&*8WfK9+XuJpd_W4Q;GG36g%mov2Bgkn-(c;REJSYD zu^+)>Pw+{O{rI3&9tZK)igIyI#OWu3+S7cFv^HpMwyCjeX%FmCXlm?l?>S{b6Rg9S*{&*_7^HvMr+t8wh>OA-_hGMxU^?*0A59J^e*|(!v6<6JoyIz literal 0 HcmV?d00001 diff --git a/setup.py b/setup.py new file mode 100644 index 0000000..e2a5edd --- /dev/null +++ b/setup.py @@ -0,0 +1,32 @@ +import setuptools + +with open("README.md", "r") as fh: + long_description = fh.read() + +setuptools.setup( + name="tbwk-opener", # Replace with your own username + version="0.1.0", + author="Basilius Sauter", + author_email="basilius.sauter@gmail.com", + description="An tool to open tbwk files generated by NanoDrop 2000", + long_description=long_description, + long_description_content_type="text/markdown", + url="https://github.com/Gillingham-Lab/tbwk-opener", + packages=setuptools.find_packages(), + classifiers=[ + "Programming Language :: Python :: 3", + "License :: OSI Approved :: MIT License", + "Operating System :: OS Independent", + "Intended Audience :: Science/Research", + "Topic :: Scientific/Engineering :: Chemistry", + "Topic :: Scientific/Engineering :: Bio-Informatics", + "Topic :: Software Development :: Libraries :: Python Modules", + "Topic :: Utilities", + ], + python_requires='>=3.6', + install_requires=[ + "numpy", + "scipy", + "defusedxml", + ] +) \ No newline at end of file diff --git a/tbwk/Measurement.py b/tbwk/Measurement.py new file mode 100644 index 0000000..a7255ea --- /dev/null +++ b/tbwk/Measurement.py @@ -0,0 +1,224 @@ +import numpy as np +from scipy.interpolate import interp1d + +from tbwk.RawOpener import Block +from tbwk.Properties import PropertyBag + + +""" +Block structure +(all is little endian) + +The header of each block consists of block type (4 bytes), block size (4 bytes) and 4 empty bytes. + +A measurement block (151) contains 3 nested blocks. The blocks content start at 520. + - 152, Contains a description and the measurement name: + 12 bytes (?) + 1 int8 (length), usually 28 + n char, usually "Thermo Scientific DataCarton" + 8 bytes, usually 00 00 00 00 00 f0 3f. Might be float64 for "1.0" + 1 int8 (length) + n char, contains the measurement name + 12 bytes, usually 3 int32: [1, 1, 0] + - 920, a wrapper for another block. + 12 bytes (?) + Then another subblock starts with FE FF FF FF, with the content starting at offset 520 again. + - 921 + 12 bytes + 1 int8 (length), usually 29 + n char, usually "Thermo Scientific UV Spectrum" + 8 bytes, usually 00 00 00 00 00 f0 3f. + - 922 + 12 bytes + \n + 4 bytes + - 930 + 12 bytes + Then another subblock starts with FE FF FF FF, offset at 520 + - 931 + 12 bytes + 1 int8 (length), usually 30 + n char, usually "Thermo Scientific Data-Vector " (sic) + 1 int8 (length), usually 29 + n char, usually "SpectrumFileFormat.UVSpectrum" + 1 int8 (length) + n char, measurement name again. + 8 bytes, windows filetime, eg 97 dc af d7 2c 46 d6 01 = 2020-06-19 13:29:06.5140375 (+2) + - 932 + y values. + y label at offset 59, containing axis label in long and short: + 1 int8 + n char + 1 int8 + n char + 8 bytes + 21 bytes + 1 int32 (4 bytes) indicating number of floats + n float64 containing y values + - 932 + x values + y label at offset 59, containing axis label in long and short: + 1 int8 + n char + 1 int8 (usually 0) + n char (empty) + 8 bytes + 21 bytes + 1 int32 (4 bytes) indicating number of floats + n float64 containing y values + - 990 (10X?) + - All contain XML data. + + - 62, content starts commonly at 520 after the block header. + 12 bytes (?) + n char, XML content +""" + + +class Measurement: + """ + Represents a single measurement on a NanoDrop 2000. + + Use the methods of this object for the most often used parameters, or + access the PropertyBag to access the tabular values as set by the measurement method. + """ + title: str = None + + x_values: np.ndarray = None + x_label: str = None + + y_values: np.ndarray = None + y_label: str = None + + properties: PropertyBag = None + + def __init__(self, + title: str, + x_values: np.ndarray, + x_label: str, + y_values: np.ndarray, + y_label: str, + properties: PropertyBag = None, + ): + """ + + :param title: Title of the measurement + :param x_values: numpy array containing x values + :param x_label: label for x values + :param y_values: numpy array containing y values (must be equal size) + :param y_label: label for y values + :param properties: A property bag + """ + assert len(x_values) == len(y_values) + + self.title = title + + self.x_values = x_values + self.x_label = x_label + + self.y_values = y_values + self.y_label = y_label + + self.properties = properties + + def __repr__(self) -> str: + return f"" + + def get_title(self) -> str: + """ + Returns the given sample name (title) of the measurement + """ + return self.title + + def get_method_title(self) -> str: + """ + Returns the title of the method + """ + return self.properties.get_method_title() + + def get_method_description(self) -> str: + """ + Returns the description of the method. + """ + return self.properties.get_method_description() + + def get_x(self) -> np.ndarray: + """ + Returns x values as a numpy array, float64 + + Should usually contain the measured wavelengths. + """ + return self.x_values + + def get_x_label(self) -> str: + """ + Returns the saved label for the x-axis. + """ + return self.x_label + + def get_y(self) -> np.ndarray: + """ + Returns y values as a numpy array, float64 + + Should usually contain the measured absorption. + :return: + """ + return self.y_values + + def get_y_label(self) -> str: + """ + Returns the saved label for the y-axis. + """ + return self.y_label + + def get_property_bag(self) -> PropertyBag: + """ + Returns the property bag. + """ + return self.properties + + def get_absorption_at(self, wavelength: float, from_spectrum=False) -> float: + """ Returns the absorption at a given wavelength. + + If from_spectrum is set to true, the value comes always from the spectrum. If set to False, the measured + values are tried first. """ + + if from_spectrum is False: + wavelength_id = f"A{wavelength:.0f}" + + if self.properties.has_property(wavelength_id): + value = self.properties.get_property(wavelength_id) + return value.get_value().get_value() + + # Try if we find the measured value exactly + f = np.isin(self.x_values, wavelength, assume_unique=True) + result = self.y_values[f] + + if len(result) == 1: + return result.item() + + # If this does not work, we need to intrapolate + f = interp1d(self.x_values, self.y_values, kind="cubic") + + return f(wavelength) + + @classmethod + def from_block(cls, block): + assert block.type == Block.Measurement + + # Create a property bag + properties = PropertyBag.from_xml(block.parsed_content[2].parsed_content) + + # Create new measurement classes + ret = cls( + title=block.parsed_content[0].parsed_content[1].decode("utf8"), + x_values=block.parsed_content[1].parsed_content[2].parsed_content[2].parsed_content[3], + x_label=block.parsed_content[1].parsed_content[2].parsed_content[2].parsed_content[0].decode("utf8"), + y_values=block.parsed_content[1].parsed_content[2].parsed_content[1].parsed_content[3], + y_label=block.parsed_content[1].parsed_content[2].parsed_content[1].parsed_content[0].decode("utf8"), + properties=properties, + ) + + return ret + + diff --git a/tbwk/Properties.py b/tbwk/Properties.py new file mode 100644 index 0000000..36417b9 --- /dev/null +++ b/tbwk/Properties.py @@ -0,0 +1,255 @@ +import numpy as np +from typing import Dict, Optional, Tuple + + +class PropertyBag: + """ A container for tabled properties from a measurement. """ + method_title: str + method_description: str + method_filename: str + + _properties: Dict[str, "Property"] + + def __init__(self): + self._properties = {} + + def __repr__(self) -> str: + return f"" + + def get_method_title(self) -> str: + """Returns the method title.""" + return self.method_title + + def get_method_description(self) -> str: + """Returns the method description.""" + return self.method_description + + def add_property(self, property: "Property") -> None: + """ Adds a property. + :param property: A property + :return: + """ + self._properties[property.get_id()] = property + + def has_property(self, id: str) -> bool: + return True if id in self._properties else False + + def get_property(self, id: str) -> "Property": + return self._properties[id] + + @classmethod + def from_xml(cls, xml_tree) -> "PropertyBag": + """ Creates a property bag from the corresponding xml tree. """ + properties = cls() + + assert xml_tree.tag == "PARAMOBJ" + + # Get the spectrum results + spectrum_results = list(list(xml_tree)[0])[0] + assert spectrum_results.attrib["TYPE"] == "ParamProperties.SpectrumResults" + + # Iterate over all var elements + for element in spectrum_results: + # Skip non-var elements + if element.tag != "VAR": + continue + + var_name = element.attrib["NAME"] + + if var_name == "m_MethodFilename": + properties.method_filename = element.text.strip() + elif var_name == "m_MethodTitle": + properties.method_title = element.text.strip() + elif var_name == "m_MethodDescription": + properties.method_description = element.text.strip() + elif var_name == "m_QuantGroups": + # m_QuantGroups contains all tabled measurements + for p in element: + if p.tag != "PARAM": + continue + + property = Property.from_xml(p) + + if property is not None: + properties.add_property(property) + + return properties + + +class Property: + _id: str + _type: str + _value: "Value" + _raw: Optional["Value"] + + def __init__(self, + id: str, + type: str, + value: "Value", + raw: Optional["Value"] = None, + ): + """ + + :param id: Identifier, also known as the property title + :param type: Property type, commonly equal to the identifier + :param value: Property value + :param raw: Raw property value if found. + """ + self._id = id + self._type = type + self._value = value + self._raw = raw + + def __repr__(self) -> str: + return f"" + + def get_id(self) -> str: + return self._id + + def get_type(self) -> str: + return self._type + + def get_value(self) -> "Value": + return self._value + + def get_raw_value(self) -> Optional["Value"]: + return self._raw + + @classmethod + def from_xml(cls, xml_tree) -> Optional["Property"]: + property_title = None + property_type = None + property_value = None + property_raw = None + + for var in xml_tree: + if var.tag != "VAR": + continue + + if var.attrib["NAME"] == "m_Title": + property_title = var.text.strip() + elif var.attrib["NAME"] == "m_ResultType": + property_type = var.text.strip() + elif var.attrib["NAME"] == "m_QuantElements": + # m_QuantElements contains multiple param tags with the actual values + property_value, property_raw = Value.from_xml(var, property_type) + + if property_value is not None: + property = cls(property_title, property_type, property_value, property_raw) + else: + property = None + + return property + + +class Value: + """ Represents a value """ + _title: str + _digits: int + _value: float + _unit: Optional[str] + _factor: Optional[float] + + def __init__(self, + title: str, + digits: int, + value: float, + unit: Optional[str] = None, + factor: Optional[float] = None + ): + self._title = title + self._digits = digits + self._value = value + self._unit = unit + self._factor = factor + + def get_title(self) -> str: + return self._title + + def get_digits(self) -> int: + return self._digits + + def get_value(self) -> float: + return self._value + + def has_unit(self) -> bool: + return self._unit is not None + + def get_unit(self) -> Optional[str]: + return self._unit + + def get_factor(self) -> Optional[float]: + return self._factor + + def get_formatted_value(self) -> str: + """ Returns the value with the set number of digits and, if given, the unit. """ + if self.has_unit(): + return f"{self._value:.{self._digits}f} {self._unit}" + else: + return f"{self._value:.{self._digits}f}" + + def __repr__(self): + return f"" + + @classmethod + def from_xml(cls, xml_tree, type) -> Tuple[Optional["Value"], Optional["Value"]]: + value = None + raw_value = None + title = None + raw_title = None + num_digits = None + raw_num_digits = None + unit = None + factor = None + + params = {} + + for param in xml_tree: + if param.tag != "PARAM": + continue + + element = {} + for var in param: + if var.tag != "VAR": + continue + + converted_value = var.text.strip() + + if var.attrib["TYPE"] == "System.Double": + converted_value = float(converted_value) + elif var.attrib["TYPE"] == "System.Int32": + converted_value = int(converted_value) + + element[var.attrib["NAME"]] = converted_value + + params[element["m_ResultType"]] = element + + if type in params: + value = params[type]["m_Value"] + num_digits = params[type]["m_NumDigits"] + title = params[type]["m_Title"] + + if type + "Unit" in params: + unit = params[type + "Unit"]["m_Value"] + + if type + "Factor" in params: + factor = params[type + "Factor"]["m_Value"] + + if type + "Raw" in params: + raw_value = params[type + "Raw"]["m_Value"] + raw_num_digits = params[type + "Raw"]["m_NumDigits"] + raw_title = params[type + "Raw"]["m_Title"] + "Raw" + + if value is not None: + tabled_value = cls(title, num_digits, value, unit, factor) + else: + tabled_value = None + + if raw_title is not None: + raw_value = cls(raw_title, raw_num_digits, raw_value) + else: + raw_value = None + + return tabled_value, raw_value + + diff --git a/tbwk/RawOpener.py b/tbwk/RawOpener.py new file mode 100644 index 0000000..1579070 --- /dev/null +++ b/tbwk/RawOpener.py @@ -0,0 +1,216 @@ +try: + import defusedxml.cElementTree as ET +except ImportError: + try: + import defusedxml.ElementTree as ET + except ImportError: + import xml.etree.ElementTree as ET + +import datetime +import numpy as np + + +class Block: + """ Represents a "Block" in a tbwk file.""" + Measurement = 151 + + head = None + type = None + parts = None + content = None + offset = None + + def __init__(self, head, type, size, content, offset): + self.head = head + self.type = type + self.size = size + self.content = content + self.offset = offset + + if type == 62: + self.parse_xml() + elif type == 63: + self.parse_xml() + elif type == 150: + self.parse_150() + elif type == 151: + self.parse_subblock() + elif type == 152: + self.parse_152() + elif type == 920: + self.parse_subblock() + elif type == 921: + self.parse_921() + elif type == 922: + self.parsed_content = None + elif type == 930: + self.parse_subblock() + elif type == 931: + self.parse_931() + elif type == 932: + self.parse_uv() + elif type == 990: + self.parse_xml() + elif type == 991: + self.parse_991() + elif type < 10000: + raise Exception(f"No clue what block {type} is.") + + def __repr__(self): + # alt_types = (int.from_bytes(self.head[:1], "little"), int.from_bytes(self.head[1:2], "little")) + return f"" + + def describe(self): + if self.type == 63: + return "Main XML" + elif self.type == 991: + return self.parsed_content[0] + elif self.type == 151: + return self.parsed_content[0].parsed_content[1] + + def parse_xml(self): + xml = ET.fromstring(self.content[12:]) + + self.parsed_content = xml + + def parse_subblock(self): + content = self.content[12:] + + self.parsed_content = unpack(content) + + def parse_uv(self): + content = self.content[59:] + offset = 0 + + length1, label_long = unpack_string(content) + length2, label_short = unpack_string(content[offset + length1 + 1:]) + + offset += 1 + length1 + 1 + length2 + offset += 8 # 8 empty bytes + + offset += 21 # 4 indicating dimension again, followed by int8, then by 2x float64. + # First of these floats was 1 for 0 for y-axis and 1 for x-axis + # Second was in both cases 0. Needs more "figuring out". + + number_of_values = int.from_bytes(content[offset:offset + 4], "little") + values = content[offset + 4:] + + values = np.frombuffer(values, dtype=" int: + """ Returns the number of measurements within the worksheet. """ + return len(self.measurements) + + def __iter__(self): + for measurement in self.measurements: + yield measurement + + def add_measurement(self, measurement: Measurement) -> None: + """ + Adds a measurement to the worksheet + + :param measurement: + :return: + """ + self.measurements.append(measurement) + + +def import_worksheet(filename: str) -> Worksheet: + """ + imports a given filename and creates a tbwk.Worksheet object. + + :param filename: + :return: + """ + + with open(filename, "rb") as fh: + content = fh.read() + + if content is None: + raise FileNotFoundError(f"File {filename} was not found.") + + # Unpack the file + blocks = unpack(content) + + # Start loading the worksheet with found data. + worksheet = Worksheet() + + # Add measurements + for block in blocks: + if block.type == Block.Measurement: + # Add a measurement block + measurement = Measurement.from_block(block) + + worksheet.add_measurement(measurement) + # ToDo: Import data from other blocks, too. + + return worksheet + diff --git a/tbwk/__init__.py b/tbwk/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/test.py b/test.py new file mode 100644 index 0000000..5a13994 --- /dev/null +++ b/test.py @@ -0,0 +1,8 @@ +from tbwk import Worksheet + +worksheet = Worksheet.import_worksheet("examples/nanodrop-dna-measurements-01.twbk") + +factor = (2.05 + 2.30)/2 # μM per absorption unit +for measurement in worksheet: + print(f"{measurement.title:20}{measurement.get_absorption_at(260)*factor:.2f} μM") + diff --git a/tests/test_NucleicAcid_Worksheet.py b/tests/test_NucleicAcid_Worksheet.py new file mode 100644 index 0000000..c9069b8 --- /dev/null +++ b/tests/test_NucleicAcid_Worksheet.py @@ -0,0 +1,75 @@ +import unittest + +from tbwk import Worksheet + + +class NucleicAcidWorksheetTestCase(unittest.TestCase): + def setUp(self): + filenames = [ + "examples/nanodrop-dna-measurements-01.twbk", + "examples/nanodrop-dna-measurements-02.twbk", + ] + + worksheets = [] + + for file in filenames: + worksheets.append(Worksheet.import_worksheet(file)) + + self.worksheets = worksheets + + def test_number_of_measurements(self): + number_of_experiments = [ + 13, 6, + ] + + for i in range(len(self.worksheets)): + should = number_of_experiments[i] + actual = len(self.worksheets[i]) + + self.assertEqual(should, actual) + + def test_measurements_titles(self): + measurement_titles = [ + ["wash", "blank", "BSD01", "BSD01", "BSD01 cntl A1", "wash", "BSD01 cntl A2", + "wash", "BSD01 cntl A3", "BSD01 cntl A3", "BSD01 cntl A4", "wash", "wash"], + ["blank", "blank", "CF2", "CF1", "wash", "wash"], + ] + + for i in range(len(self.worksheets)): + worksheet = self.worksheets[i] + + for j in range(len(worksheet)): + should = measurement_titles[i][j] + actual = worksheet.measurements[j].title + + self.assertEqual(should, actual) + + def test_measurements_axes(self): + x_should = "Wavelength (nm)" + y_should = "10mm Absorbance" + + for i in range(len(self.worksheets)): + worksheet = self.worksheets[i] + + for j in range(len(worksheet)): + x_actual = worksheet.measurements[j].x_label + y_actual = worksheet.measurements[j].y_label + + self.assertEqual(x_should, x_actual, msg="X-Axis label not matching.") + self.assertEqual(y_should, y_actual, msg="Y-Axis label not matching.") + + def test_absorption_at_wavelength(self): + measurement_values = [ + [0.08149, 0.00837, 28.260080, 28.09851, 17.41371, 0.26109, 15.60493, 0.12195, 20.41074, 0.15920, + 18.39145, 0.024534, 0.01116], + [0.87528, 0.00378, 7.41706, 6.30852, 0.047512, 0.03308], + ] + + for i in range(len(self.worksheets)): + worksheet = self.worksheets[i] + + for j in range(len(worksheet)): + actual = worksheet.measurements[j].get_absorption_at(260) + should = measurement_values[i][j] + + self.assertAlmostEqual(actual, should, 4) diff --git a/tests/test_Properties_Value.py b/tests/test_Properties_Value.py new file mode 100644 index 0000000..128ff01 --- /dev/null +++ b/tests/test_Properties_Value.py @@ -0,0 +1,36 @@ +import unittest + +from tbwk.Properties import Value + +class PropertiesValueTestCase(unittest.TestCase): + test_parameters = [ + {"title": "A title", "digits": 3, "value": 1.26391, "unit": "mg/mL", "factor": 33.0,} + ] + + def test_getters(self): + for i in range(len(self.test_parameters)): + parameters = self.test_parameters[i] + + with self.subTest(i=i, parameters=parameters): + value = Value(**parameters) + + self.assertEqual(parameters["title"], value.get_title()) + self.assertEqual(parameters["digits"], value.get_digits()) + self.assertAlmostEqual(parameters["value"], value.get_value(), value.get_digits()) + self.assertEqual(parameters["unit"], value.get_unit()) + self.assertAlmostEqual(parameters["factor"], value.get_factor(), 3) + + def test_if_value_gets_formatted_as_expected(self): + expected = [ + "1.264 mg/mL", + ] + + for i in range(len(self.test_parameters)): + parameters = self.test_parameters[i] + should = expected[i] + + with self.subTest(i=i, parameters=parameters): + value = Value(**parameters) + actual = value.get_formatted_value() + + self.assertEqual(should, actual) \ No newline at end of file