fixes in grace export and work on fit dialog
This commit is contained in:
dominik
parent
74dacd0180
commit
4a18965580
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@ -1,27 +0,0 @@
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{{ objname | escape | underline}}
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Import as {{ fullname }}
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.. currentmodule:: {{ module }}
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.. autoclass:: {{ objname }}
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{% block methods %}
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{% if methods %}
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.. rubric:: {{ _('Methods') }}
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.. autosummary::
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:toctree:
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{% for item in methods %}
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{%- if not item.startswith('_') %}
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~{{ name }}.{{ item }}
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{%- endif %}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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.. minigallery:: {{module}}.{{objname}}
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:add-heading:
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@ -1,14 +1,27 @@
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:mod:`{{ module | escape }}`.{{ objname }}
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{{ underline }}==================
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{{ fullname | escape | underline}}
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.. currentmodule:: {{ module }}
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.. autoclass:: {{ objname }}
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:members:
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:inherited-members:
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.. include:: {{ fullname }}.examples
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{% block methods %}
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.. raw:: html
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{% if methods %}
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.. rubric:: {{ _('Methods') }}
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<div class="clearer"></div>
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{% for item in methods %}
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.. automethod:: {{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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{% block attributes %}
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{% if attributes %}
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.. rubric:: {{ _('Attributes') }}
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.. autosummary::
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{% for item in attributes %}
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~{{ name }}.{{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock %}
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@ -1,33 +0,0 @@
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{{ fullname | escape | underline}}
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.. currentmodule:: {{ module }}
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.. autoclass:: {{ objname }}
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{%- block methods %}
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{% if methods %}
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.. rubric:: {{ _('Methods') }}
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{%- for item in methods %}
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{% if not item.startswith('_') %}
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.. automethod:: {{ item }}
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{%- endif %}
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{%- endfor %}
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{%- endif %}
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{% endblock %}
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{%- block attributes %}
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{%- if attributes %}
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.. rubric:: {{ _('Attributes') }}
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{% for item in attributes %}
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.. autoattribute:: {{ item }}
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{%- endfor %}
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{% endif %}
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{% endblock -%}
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.. include:: {{ fullname }}.examples
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.. raw:: html
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<div class="clearer"></div>
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@ -1,4 +1,5 @@
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.. automodule:: nmreval.distributions
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:no-members:
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:no-inherited-members:
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:no-special-members:
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:members:
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:inherited-members:
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:undoc-members:
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@ -1,4 +1,2 @@
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.. automodule:: nmreval.models
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:no-members:
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:no-inherited-members:
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:no-special-members:
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:members:
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@ -39,7 +39,6 @@ version = release
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extensions = [
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'sphinx.ext.autodoc',
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'sphinx.ext.autosummary',
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'sphinx.ext.inheritance_diagram',
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'sphinx.ext.napoleon',
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'sphinx.ext.viewcode',
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'sphinx.ext.intersphinx',
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@ -55,14 +54,13 @@ intersphinx_mapping = {
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'matplotlib': ('https://matplotlib.org/stable', None),
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}
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# autodoc options
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# # autodoc options
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autodoc_typehints = 'none'
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autodoc_class_signature = 'separated'
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autoclass_content = 'class'
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autodoc_member_order = 'groupwise'
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# autodoc_default_options = {'members': False, 'inherited-members': False}
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# autosummay options
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#
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# # autosummay options
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autosummary_generate = True
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# spinx-gallery
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@ -13,7 +13,7 @@ from PyQt5 import QtCore, QtGui, QtWidgets
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class Ui_Form(object):
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def setupUi(self, Form):
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Form.setObjectName("Form")
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Form.resize(314, 232)
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Form.resize(382, 375)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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@ -23,14 +23,14 @@ class Ui_Form(object):
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self.gridLayout.setContentsMargins(0, 0, 0, 0)
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self.gridLayout.setSpacing(3)
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self.gridLayout.setObjectName("gridLayout")
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self.widget = ExpandableWidget(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
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self.typecomboBox = QtWidgets.QComboBox(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.widget.sizePolicy().hasHeightForWidth())
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self.widget.setSizePolicy(sizePolicy)
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self.widget.setObjectName("widget")
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self.gridLayout.addWidget(self.widget, 4, 0, 1, 2)
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sizePolicy.setHeightForWidth(self.typecomboBox.sizePolicy().hasHeightForWidth())
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self.typecomboBox.setSizePolicy(sizePolicy)
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self.typecomboBox.setObjectName("typecomboBox")
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self.gridLayout.addWidget(self.typecomboBox, 0, 0, 1, 2)
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self.complex_widget = QtWidgets.QWidget(Form)
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self.complex_widget.setObjectName("complex_widget")
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self.gridLayout_2 = QtWidgets.QGridLayout(self.complex_widget)
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@ -53,7 +53,15 @@ class Ui_Form(object):
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self.label.setSizePolicy(sizePolicy)
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self.label.setObjectName("label")
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self.gridLayout_2.addWidget(self.label, 0, 0, 1, 2)
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self.gridLayout.addWidget(self.complex_widget, 5, 0, 1, 2)
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self.gridLayout.addWidget(self.complex_widget, 6, 0, 1, 2)
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self.fitcomboBox = QtWidgets.QComboBox(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.fitcomboBox.sizePolicy().hasHeightForWidth())
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self.fitcomboBox.setSizePolicy(sizePolicy)
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self.fitcomboBox.setObjectName("fitcomboBox")
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self.gridLayout.addWidget(self.fitcomboBox, 1, 0, 1, 2)
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self.use_function_button = QtWidgets.QToolButton(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Maximum)
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sizePolicy.setHorizontalStretch(0)
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@ -65,31 +73,6 @@ class Ui_Form(object):
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self.use_function_button.setArrowType(QtCore.Qt.RightArrow)
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self.use_function_button.setObjectName("use_function_button")
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self.gridLayout.addWidget(self.use_function_button, 3, 1, 1, 1)
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self.fitcomboBox = QtWidgets.QComboBox(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.fitcomboBox.sizePolicy().hasHeightForWidth())
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self.fitcomboBox.setSizePolicy(sizePolicy)
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self.fitcomboBox.setObjectName("fitcomboBox")
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self.gridLayout.addWidget(self.fitcomboBox, 1, 0, 1, 2)
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self.typecomboBox = QtWidgets.QComboBox(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.typecomboBox.sizePolicy().hasHeightForWidth())
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self.typecomboBox.setSizePolicy(sizePolicy)
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self.typecomboBox.setObjectName("typecomboBox")
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self.gridLayout.addWidget(self.typecomboBox, 0, 0, 1, 2)
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self.fitequation = QtWidgets.QLabel(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.fitequation.sizePolicy().hasHeightForWidth())
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self.fitequation.setSizePolicy(sizePolicy)
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self.fitequation.setWordWrap(True)
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self.fitequation.setObjectName("fitequation")
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self.gridLayout.addWidget(self.fitequation, 2, 0, 1, 2)
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self.operator_combobox = QtWidgets.QComboBox(Form)
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self.operator_combobox.setSizeAdjustPolicy(QtWidgets.QComboBox.AdjustToContents)
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self.operator_combobox.setFrame(True)
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@ -99,9 +82,19 @@ class Ui_Form(object):
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self.operator_combobox.addItem("")
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self.operator_combobox.addItem("")
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self.gridLayout.addWidget(self.operator_combobox, 3, 0, 1, 1)
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self.use_combobox = QtWidgets.QComboBox(Form)
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self.use_combobox.setObjectName("use_combobox")
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self.gridLayout.addWidget(self.use_combobox, 6, 0, 1, 2)
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self.functree = FitModelTree(Form)
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self.functree.setObjectName("functree")
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self.functree.headerItem().setText(0, "1")
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self.gridLayout.addWidget(self.functree, 5, 0, 1, 2)
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self.fitequation = QtWidgets.QLabel(Form)
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sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed)
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sizePolicy.setHorizontalStretch(0)
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sizePolicy.setVerticalStretch(0)
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sizePolicy.setHeightForWidth(self.fitequation.sizePolicy().hasHeightForWidth())
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self.fitequation.setSizePolicy(sizePolicy)
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self.fitequation.setWordWrap(True)
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self.fitequation.setObjectName("fitequation")
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self.gridLayout.addWidget(self.fitequation, 2, 0, 1, 2)
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self.retranslateUi(Form)
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QtCore.QMetaObject.connectSlotsByName(Form)
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@ -115,9 +108,9 @@ class Ui_Form(object):
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self.complex_comboBox.setItemText(2, _translate("Form", "Imaginary"))
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self.label.setText(_translate("Form", "Complex function found"))
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self.use_function_button.setText(_translate("Form", "Use"))
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self.fitequation.setText(_translate("Form", "Equation"))
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self.operator_combobox.setItemText(0, _translate("Form", "Add"))
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self.operator_combobox.setItemText(1, _translate("Form", "Multiply"))
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self.operator_combobox.setItemText(2, _translate("Form", "Subtract"))
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self.operator_combobox.setItemText(3, _translate("Form", "Divide by"))
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from ..lib.expandablewidget import ExpandableWidget
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self.fitequation.setText(_translate("Form", "Equation"))
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from ..fit.fit_forms import FitModelTree
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@ -15,7 +15,7 @@ from ...lib.symbols import SymbolStyle, symbolcycle
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from ...data.nmr import Spectrum, FID
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from ..Qt import QtCore
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from ..io.exporters import pgitem_to_dic
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from ..io.exporters import GraceExporter
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from ..lib.decorators import plot_update
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from ..lib.pg_objects import ErrorBars, PlotItem
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@ -33,6 +33,7 @@ class ExperimentContainer(QtCore.QObject):
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self._fits = []
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self._data = data
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self._manager = kwargs.get('manager')
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self.graph = ''
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self.mode = 'point'
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self.plot_real = None
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@ -374,10 +375,12 @@ class ExperimentContainer(QtCore.QObject):
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def save(self, fname):
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ext = fname.suffix
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if ext == '.agr':
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real_dic = pgitem_to_dic(self.plot_real)
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from ..io.exporters import GraceExporter
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dic = self._manager.graphs[self.graph].get_state()
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dic['items'] = [self.plot_real.get_data_opts()]
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if self.plot_imag is not None:
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dic['items'].append(self.plot_imag.get_data_opts())
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GraceExporter(real_dic).export(fname)
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GraceExporter(dic).export(fname)
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elif ext in ['.dat', '.txt']:
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self._data.savetxt(fname, err=True)
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@ -409,6 +409,9 @@ class FitTableWidget(QtWidgets.QTableWidget):
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while self.rowCount():
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self.removeRow(0)
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self.setColumnCount(2)
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self.hideColumn(1)
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for (sid, name) in set_ids:
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item = QtWidgets.QTableWidgetItem(name)
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item.setCheckState(QtCore.Qt.Checked)
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@ -419,7 +422,7 @@ class FitTableWidget(QtWidgets.QTableWidget):
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item2 = QtWidgets.QTableWidgetItem('')
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self.setItem(row, 1, item2)
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cb = QtWidgets.QComboBox()
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cb = QtWidgets.QComboBox(parent=self)
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cb.addItem('Default')
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self.setCellWidget(row, 1, cb)
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@ -1,7 +1,6 @@
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from itertools import cycle, count
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from typing import List, Tuple, Union
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from .fit_forms import FitModelTree
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from ..lib import get_icon
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from .._py.fitfunctionwidget import Ui_Form
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from ..Qt import QtWidgets, QtCore, QtGui
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@ -26,9 +25,6 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
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super().__init__(parent=parent)
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self.setupUi(self)
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self.functree = FitModelTree()
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self.widget.setText('Model structure')
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self.widget.addWidget(self.functree)
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self._types = []
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self.functions = find_models(models)
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@ -57,8 +53,14 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
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for i, op_icon in enumerate(self.op_names):
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self.operator_combobox.setItemIcon(i, get_icon(op_icon))
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def __len__(self):
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return self.use_combobox.count()
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def __len__(self) -> int:
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num = 0
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iterator = QtWidgets.QTreeWidgetItemIterator(self.functree)
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while iterator.value():
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num += 1
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iterator += 1
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return num
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@QtCore.pyqtSlot(int, name='on_typecomboBox_currentIndexChanged')
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def change_group(self, idx: int):
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@ -114,11 +116,6 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
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qcolor = QtGui.QColor(color)
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self.functree.add_function(idx, cnt, op, name, qcolor, **kwargs)
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self.use_combobox.addItem(name, userData=cnt)
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self.use_combobox.setItemData(self.use_combobox.count()-1, color, QtCore.Qt.DecorationRole)
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self.use_combobox.setCurrentIndex(self.use_combobox.count() - 1)
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f = self.functions[idx]
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if hasattr(f, 'iscomplex') and f.iscomplex:
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self.iscomplex = True
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@ -138,17 +135,11 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
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iterator += 1
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self.complex_widget.setVisible(self.iscomplex)
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for i in range(self.use_combobox.count()):
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if idx == self.use_combobox.itemData(i):
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self.use_combobox.removeItem(i)
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break
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self.itemRemoved.emit(idx)
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@QtCore.pyqtSlot(int, name='on_use_combobox_currentIndexChanged')
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def show_parameter(self, idx: int):
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if self.use_combobox.count():
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self.showFunction.emit(self.use_combobox.itemData(idx, QtCore.Qt.UserRole))
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@QtCore.pyqtSlot(QtWidgets.QTreeWidgetItem, int, name='on_functree_itemClicked')
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def show_parameter(self, item: QtWidgets.QTreeWidgetItem, _: int):
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self.showFunction.emit(item.data(0, self.functree.counterRole))
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def get_selected(self):
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function_nr, idx = self.functree.get_selected()
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@ -217,9 +208,5 @@ class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
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self.functree.clear()
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self.functree.blockSignals(False)
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self.use_combobox.blockSignals(True)
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self.use_combobox.clear()
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self.use_combobox.blockSignals(False)
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self.complex_comboBox.setCurrentIndex(0)
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self.complex_widget.hide()
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@ -511,9 +511,11 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
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item = self.real_plots[sid]
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other_item = self.imag_plots[sid]
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# should legend be visible? is either real part or imaginary part shown?
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if self.listWidget.item(i).checkState() and \
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(item in self.graphic.items() or other_item in self.graphic.items()):
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self.legend.addItem(item, convert(item.opts.get('name', ''), old='tex', new='html'))
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if self.listWidget.item(i).checkState():
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if item in self.graphic.items():
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self.legend.addItem(item, convert(item.opts.get('name', ''), old='tex', new='html'))
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elif other_item in self.graphic.items():
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self.legend.addItem(other_item, convert(other_item.opts.get('name', ''), old='tex', new='html'))
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def export_dialog(self):
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filters = 'All files (*.*);;AGR (*.agr);;SVG (*.svg);;PDF (*.pdf)'
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@ -580,12 +582,21 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
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self.set_color(foreground=fg_color, background=bg_color)
|
||||
|
||||
def export_graphics(self):
|
||||
def export_graphics(self) -> dict:
|
||||
dic = self.get_state()
|
||||
dic['items'] = []
|
||||
|
||||
in_legend = []
|
||||
|
||||
for item in self.curves():
|
||||
item_dic = item[0].get_data_opts()
|
||||
plot_item = item[0]
|
||||
legend_shown = False
|
||||
for sample, _ in self.legend.items:
|
||||
if sample.item is plot_item:
|
||||
legend_shown = True
|
||||
break
|
||||
in_legend.append(legend_shown)
|
||||
item_dic = plot_item.get_data_opts()
|
||||
if len(item) == 2:
|
||||
# plot can show errorbars
|
||||
item_dic['yerr'] = item[1].opts['topData']
|
||||
|
|
@ -593,6 +604,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
|
|||
if item_dic:
|
||||
dic['items'].append(item_dic)
|
||||
|
||||
dic['in_legend'] = in_legend
|
||||
|
||||
return dic
|
||||
|
||||
def get_state(self) -> dict:
|
||||
|
|
|
|||
|
|
@ -1,9 +1,8 @@
|
|||
from __future__ import annotations
|
||||
|
||||
from numpy import c_
|
||||
|
||||
from ...io.graceeditor import GraceEditor
|
||||
from ...lib.colors import Colors
|
||||
from ...lib.lines import LineStyle
|
||||
from ...lib.symbols import SymbolStyle
|
||||
from ...utils.text import convert
|
||||
|
||||
from ..Qt import QtGui, QtCore, QtPrintSupport
|
||||
|
|
@ -14,7 +13,7 @@ class GraceExporter:
|
|||
self.__agr = None
|
||||
self.__opts = kwargs
|
||||
|
||||
def export(self, outfile: str, mode: (int, str) = 'w'):
|
||||
def export(self, outfile: str, mode: int | str = 'w'):
|
||||
if mode == 'w':
|
||||
self.__agr = GraceEditor()
|
||||
else:
|
||||
|
|
@ -27,7 +26,7 @@ class GraceExporter:
|
|||
new_g.set_log(x=self.__opts['log'][0], y=self.__opts['log'][1])
|
||||
|
||||
new_g.set_onoff('legend', self.__opts['legend'])
|
||||
new_g.set_property(**{'title': '"' + convert(self.__opts['labels'][2], old="html", new="agr") + '"',
|
||||
new_g.set_property(**{'title': f'"{convert(self.__opts["labels"][2], old="html", new="agr")}"',
|
||||
'legend loctype': 'view',
|
||||
'legend': ', '.join(str(i) for i in new_g.world_to_view(self.__opts['legend_pos']))})
|
||||
|
||||
|
|
@ -43,7 +42,7 @@ class GraceExporter:
|
|||
colors = self.__agr.colors
|
||||
|
||||
new_colors = []
|
||||
for item in self.__opts['items']:
|
||||
for plot_label, item in zip(self.__opts['in_legend'], self.__opts['items']):
|
||||
new_s = self.__agr.new_set(g_idx)
|
||||
|
||||
sc = item['symbolcolor']
|
||||
|
|
@ -75,7 +74,12 @@ class GraceExporter:
|
|||
|
||||
new_s.set_line(**{'color': c_num, 'linewidth': item['linewidth'],
|
||||
'linestyle': item['linestyle'].to_agr()})
|
||||
new_s.set_property(comment='"' + item['name'] + '"', legend='"' + item['name'] + '"')
|
||||
|
||||
if plot_label:
|
||||
new_s.set_property(comment=f'"{item["name"]}"',
|
||||
legend=f'"{convert(item["name"], old="tex", new="agr")}"')
|
||||
else:
|
||||
new_s.set_property(comment=f'"{item["name"]}"')
|
||||
|
||||
data = self.__agr.dataset(g_idx, new_s.idx)
|
||||
if 'yerr' in item:
|
||||
|
|
@ -108,36 +112,3 @@ class PDFPrintExporter:
|
|||
painter = QtGui.QPainter(printer)
|
||||
self.graphic.render(painter)
|
||||
painter.end()
|
||||
|
||||
|
||||
def pgitem_to_dic(item):
|
||||
x, y = item.xData, item.yData
|
||||
if (x is None) or (len(x) == 0):
|
||||
return
|
||||
|
||||
opts = item.opts
|
||||
item_dic = {
|
||||
'x': x, 'y': y,
|
||||
'name': opts['name'],
|
||||
'symbolsize': opts['symbolSize']
|
||||
}
|
||||
|
||||
if opts['symbol'] is None:
|
||||
item_dic['symbol'] = SymbolStyle.No
|
||||
item_dic['symbolcolor'] = Colors.Black
|
||||
else:
|
||||
item_dic['symbol'] = SymbolStyle.from_str(opts['symbol'])
|
||||
item_dic['symbolcolor'] = Colors.from_rgb(*opts['symbolBrush'].color().getRgbF()[:3], normed=True)
|
||||
|
||||
pen = opts['pen']
|
||||
|
||||
if pen is not None:
|
||||
item_dic['linestyle'] = LineStyle(pen.style())
|
||||
item_dic['linecolor'] = Colors.from_rgb(*pen.color().getRgbF()[:3], normed=True)
|
||||
item_dic['linewidth'] = pen.widthF()
|
||||
else:
|
||||
item_dic['linestyle'] = LineStyle.No
|
||||
item_dic['linecolor'] = item_dic['symbolcolor']
|
||||
item_dic['linewidth'] = 0.0
|
||||
|
||||
return item_dic
|
||||
|
|
|
|||
|
|
@ -35,8 +35,6 @@ def diamond(a):
|
|||
y = a-x
|
||||
pxl.extend([[x, y], [-x, y], [x, -y], [-x, -y]])
|
||||
|
||||
print(np.array(pxl).shape)
|
||||
|
||||
return np.array(pxl)
|
||||
|
||||
|
||||
|
|
@ -100,7 +98,6 @@ class GameOfLife:
|
|||
self.fill = np.zeros(self.populations)
|
||||
self._populate(fill, pattern)
|
||||
|
||||
print(rules)
|
||||
if isinstance(rules, str):
|
||||
try:
|
||||
b_rule, s_rule = predefined_rules[rules]
|
||||
|
|
|
|||
|
|
@ -165,8 +165,8 @@ class PlotItem(PlotDataItem):
|
|||
def __init__(self, *args, **kwargs):
|
||||
super().__init__(*args, **kwargs)
|
||||
|
||||
self.opts['linecolor'] = Colors.Black
|
||||
self.opts['symbolcolor'] = Colors.Black
|
||||
self.opts['linecolor'] = (0, 0, 0)
|
||||
self.opts['symbolcolor'] = (0, 0, 0)
|
||||
|
||||
if self.opts['pen'] is not None:
|
||||
pen = self.opts['pen']
|
||||
|
|
@ -251,7 +251,6 @@ class PlotItem(PlotDataItem):
|
|||
x = []
|
||||
if y is None:
|
||||
y = []
|
||||
# scatterArgs['mask'] = self.dataMask
|
||||
|
||||
if curveArgs['pen'] is not None or (curveArgs['brush'] is not None and curveArgs['fillLevel'] is not None):
|
||||
is_finite = np.isfinite(x) & np.isfinite(y)
|
||||
|
|
@ -347,7 +346,6 @@ class PlotItem(PlotDataItem):
|
|||
item_dic['symbolcolor'] = opts['symbolcolor']
|
||||
|
||||
pen = opts['pen']
|
||||
|
||||
if pen is not None:
|
||||
item_dic['linestyle'] = LineStyle(pen.style())
|
||||
item_dic['linecolor'] = opts['linecolor']
|
||||
|
|
|
|||
|
|
@ -180,7 +180,6 @@ class SnakeBoard(Board):
|
|||
self.update()
|
||||
|
||||
def snake_move(self):
|
||||
print(self.next_direction)
|
||||
if self.next_direction:
|
||||
turn = self.next_direction.pop()
|
||||
if self.direction != self._direction_pairs[turn]:
|
||||
|
|
|
|||
|
|
@ -463,10 +463,16 @@ class GraceGraph(GraceProperties):
|
|||
|
||||
def set_log(self, x=None, y=None):
|
||||
kwargs = {}
|
||||
if x is not None:
|
||||
kwargs['xaxes scale'] = 'Logarithmic' if x else 'Normal'
|
||||
if y is not None:
|
||||
kwargs['yaxes scale'] = 'Logarithmic' if y else 'Normal'
|
||||
for ax, label in [(x, 'x'), (y, 'y')]:
|
||||
if ax is not None:
|
||||
if ax:
|
||||
kwargs[label + 'axes scale'] = 'Logarithmic'
|
||||
kwargs[label + 'axis ticklabel format'] = 'power'
|
||||
kwargs[label + 'axis ticklabel prec'] = '0'
|
||||
else:
|
||||
kwargs[label + 'axes scale'] = 'Normal'
|
||||
kwargs[label + 'axis ticklabel format'] = 'general'
|
||||
kwargs[label + 'axis ticklabel prec'] = '5'
|
||||
|
||||
for i, line in enumerate(self):
|
||||
m = self._RE_ENTRY.match(line)
|
||||
|
|
|
|||
|
|
@ -1,14 +1,14 @@
|
|||
"""
|
||||
=============
|
||||
Fit functions
|
||||
=============
|
||||
=====================================
|
||||
Fit functions (:mod:`nmreval.models`)
|
||||
=====================================
|
||||
|
||||
.. currentmodule:: nmreval.models
|
||||
|
||||
.. autosummary::
|
||||
:toctree: generated
|
||||
:nosignatures:
|
||||
:template: autosummary/class_with_attributes.rst
|
||||
:recursive:
|
||||
|
||||
Constant
|
||||
Linear
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
Basic functions
|
||||
***************
|
||||
|
||||
Simple basic functions
|
||||
Simple functions
|
||||
"""
|
||||
|
||||
import numpy as np
|
||||
|
|
@ -27,7 +27,7 @@ class Constant:
|
|||
Constant
|
||||
|
||||
.. math::
|
||||
y = c \cdot x
|
||||
y = c
|
||||
|
||||
Args:
|
||||
x (array-like): Input values
|
||||
|
|
@ -135,22 +135,7 @@ class Parabola:
|
|||
|
||||
class PowerLawCross:
|
||||
"""
|
||||
Crossover between to power laws at position :math:`x_0`
|
||||
|
||||
.. math::
|
||||
y \\propto
|
||||
\\begin{cases}
|
||||
x^{b_1}, & x \le x_0 \\\\
|
||||
x^{b_2}, & x > x_0
|
||||
\\end{cases}
|
||||
|
||||
Args:
|
||||
x (array_like): Input values
|
||||
c (float): Prefactor
|
||||
b1 (float): Exponent of first power law
|
||||
b2 (float): Exponent of second power law
|
||||
x0 (float): x position of crossover
|
||||
|
||||
Crossover between power laws
|
||||
"""
|
||||
type = 'Basic'
|
||||
name = 'Crossing Power Laws'
|
||||
|
|
@ -158,6 +143,23 @@ class PowerLawCross:
|
|||
|
||||
@staticmethod
|
||||
def func(x, c, b1, b2, x0):
|
||||
"""
|
||||
Crossover between to power laws at position :math:`x_0`
|
||||
|
||||
.. math::
|
||||
y \\propto
|
||||
\\begin{cases}
|
||||
x^{b_1}, & x \le x_0 \\\\
|
||||
x^{b_2}, & x > x_0
|
||||
\\end{cases}
|
||||
|
||||
Args:
|
||||
x (array_like): Input values
|
||||
c (float): Prefactor
|
||||
b1 (float): Exponent of first power law
|
||||
b2 (float): Exponent of second power law
|
||||
x0 (float): x position of crossover
|
||||
"""
|
||||
mas = np.nonzero(x > x0)
|
||||
ret_val = c * x**b1
|
||||
c2 = c * x0**(b1-b2)
|
||||
|
|
@ -167,19 +169,8 @@ class PowerLawCross:
|
|||
|
||||
class Sine:
|
||||
"""
|
||||
Sine function
|
||||
|
||||
.. math::
|
||||
y = C\sin(a x - \phi)
|
||||
|
||||
Args:
|
||||
x (array_like): Input values
|
||||
c (float): Prefactor
|
||||
a (float): frequency
|
||||
phi (float): shift
|
||||
|
||||
Wavy sine function
|
||||
"""
|
||||
|
||||
type = 'Basic'
|
||||
name = 'Sine'
|
||||
equation = r'C*sin(a*x-\phi)'
|
||||
|
|
@ -187,6 +178,19 @@ class Sine:
|
|||
|
||||
@staticmethod
|
||||
def func(x, c: float, a: float, phi: float):
|
||||
"""
|
||||
Calculate sine function
|
||||
|
||||
.. math::
|
||||
y = C\sin(a x - \phi)
|
||||
|
||||
Args:
|
||||
x (array_like): Input values
|
||||
c (float): Prefactor
|
||||
a (float): frequency
|
||||
phi (float): shift
|
||||
|
||||
"""
|
||||
return c*np.sin(a*x-phi)
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -116,15 +116,16 @@ class Peschier:
|
|||
name = 'Diffusion + Cross-Relaxation'
|
||||
type = 'Diffusion'
|
||||
equation = r'Diffusion with cross-relax f(ast) \rightarrow s(low)'
|
||||
params = ['M_{0}', 'D', 'T_{1,f}', 'T_{1,s}', 'k_{f}', 'k_{s}', 't_{ev}', 'g']
|
||||
params = ['M_{0}', 'D', 'T_{1,f}', 'T_{1,s}', 'k', 'p_{f}', 't_{ev}', 'g']
|
||||
bounds = [(0, None), (0, None), (0, None), (0, None), (0, None), (0, None)]
|
||||
choices = [(r'\gamma', 'nucleus', gamma)]
|
||||
|
||||
@staticmethod
|
||||
def func(x, m0, d, t1f, t1s, kf, ks, tp, g, nucleus=2.67522128e8):
|
||||
def func(x, m0, d, t1f, t1s, k, pf, tp, g, nucleus: float = 2.67522128e8):
|
||||
q = nucleus*g*tp
|
||||
|
||||
r1s, r1f = 1 / t1s, 1 / t1f
|
||||
kf, ks = pf*k, (1-pf)*k
|
||||
a_plus = 0.5 * (d*q*q + kf + ks + r1f + r1s + np.sqrt((d*q*q + kf + r1f - ks - r1s)**2 + 4*kf*ks))
|
||||
a_minu = 0.5 * (d*q*q + kf + ks + r1f + r1s - np.sqrt((d*q*q + kf + r1f - ks - r1s)**2 + 4*kf*ks))
|
||||
|
||||
|
|
|
|||
|
|
@ -119,20 +119,3 @@ class SatRecMLF:
|
|||
if kind == 'inv':
|
||||
a = 2
|
||||
return dm * (1 - a * mlf(-(x/t1)**alpha, alpha)) + m0
|
||||
|
||||
|
||||
class PeschierHomogeneous:
|
||||
name = 'Cross-Relaxation (g=0)'
|
||||
type = 'Relaxation'
|
||||
equation = r'Cross-Relaxation f(ast) \rightarrow s(low) (m_{s}(0)=0)'
|
||||
params = ['M_{0}', 'k_{s}', 'k_{f}', 'T_{1,s}', 'T_{1,f}']
|
||||
bounds = [(0, None), (0, None), (0, None), (0, None), (0, None)]
|
||||
|
||||
@staticmethod
|
||||
def func(x, m, ks, kf, t1s, t1f):
|
||||
r1f, r1s = 1/t1f, 1/t1s
|
||||
a_plus = 0.5*((kf + ks + r1f + r1s) + np.sqrt((kf + r1f - ks - r1s)**2 + 4*kf*ks))
|
||||
a_minu = 0.5*((kf + ks + r1f + r1s) - np.sqrt((kf + r1f - ks - r1s)**2 + 4*kf*ks))
|
||||
|
||||
return m*((a_plus - ks - r1s) / (a_plus - a_minu) * np.exp(-a_plus * x) -
|
||||
(a_minu - ks - r1s) / (a_plus - a_minu) * np.exp(-a_minu * x))
|
||||
|
|
|
|||
|
|
@ -1,3 +0,0 @@
|
|||
from ..configs import config_paths
|
||||
|
||||
print(config_paths() / 'usermodels.py')
|
||||
53
pyproject.toml
Normal file
53
pyproject.toml
Normal file
|
|
@ -0,0 +1,53 @@
|
|||
[metadata]
|
||||
name = nmreval
|
||||
version = 0.1
|
||||
description = Evaluation of data
|
||||
long_description = file: README.md
|
||||
author = Dominik Demuth
|
||||
author_email = dominik.demuth@physik.tu-darmstadt.de
|
||||
install_requires = [
|
||||
'numpy',
|
||||
'scipy',
|
||||
'matplotlib',
|
||||
'bsddb3',
|
||||
'pyqtgraph',
|
||||
'pyqt',
|
||||
'h5py',
|
||||
]
|
||||
keywords = ['nmr', 'physics', 'science']
|
||||
classifiers = [
|
||||
'Development Status :: 3 - Alpha',
|
||||
'Intended Audience :: End Users/Desktop',
|
||||
'Intended Audience :: Science/Research',
|
||||
'Topic :: Scientific/Engineering :: Physics',
|
||||
'Topic :: Scientific/Engineering :: Visualization',
|
||||
'Programming Language :: Python :: 3',
|
||||
'Programming Language :: Python :: 3.7',
|
||||
'Programming Language :: Python :: 3.8',
|
||||
'Programming Language :: Python :: 3.9',
|
||||
'Programming Language :: Python :: 3.10',
|
||||
'Programming Language :: Python :: 3 :: only',
|
||||
]
|
||||
license = {text = "BSD 3-Clause License"}
|
||||
|
||||
[tool.setuptools]
|
||||
include_package_data = true
|
||||
|
||||
|
||||
[tool.setuptools.packages]
|
||||
find = {}
|
||||
scripts = bin/evaluate.py
|
||||
|
||||
[tool.setuptools.packages.find]
|
||||
include =[
|
||||
'nmreval*',
|
||||
'resources*',
|
||||
]
|
||||
|
||||
[tool.setuptools.package_data]
|
||||
* = *.txt, *.npz, *.png, *.json
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -6,8 +6,8 @@
|
|||
<rect>
|
||||
<x>0</x>
|
||||
<y>0</y>
|
||||
<width>314</width>
|
||||
<height>232</height>
|
||||
<width>382</width>
|
||||
<height>375</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="sizePolicy">
|
||||
|
|
@ -35,17 +35,17 @@
|
|||
<property name="spacing">
|
||||
<number>3</number>
|
||||
</property>
|
||||
<item row="4" column="0" colspan="2">
|
||||
<widget class="ExpandableWidget" name="widget" native="true">
|
||||
<item row="0" column="0" colspan="2">
|
||||
<widget class="QComboBox" name="typecomboBox">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Maximum">
|
||||
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="5" column="0" colspan="2">
|
||||
<item row="6" column="0" colspan="2">
|
||||
<widget class="QWidget" name="complex_widget" native="true">
|
||||
<layout class="QGridLayout" name="gridLayout_2">
|
||||
<property name="leftMargin">
|
||||
|
|
@ -102,6 +102,16 @@
|
|||
</layout>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="1" column="0" colspan="2">
|
||||
<widget class="QComboBox" name="fitcomboBox">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="3" column="1">
|
||||
<widget class="QToolButton" name="use_function_button">
|
||||
<property name="sizePolicy">
|
||||
|
|
@ -124,42 +134,6 @@
|
|||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="1" column="0" colspan="2">
|
||||
<widget class="QComboBox" name="fitcomboBox">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="0" column="0" colspan="2">
|
||||
<widget class="QComboBox" name="typecomboBox">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="2" column="0" colspan="2">
|
||||
<widget class="QLabel" name="fitequation">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Equation</string>
|
||||
</property>
|
||||
<property name="wordWrap">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="3" column="0">
|
||||
<widget class="QComboBox" name="operator_combobox">
|
||||
<property name="sizeAdjustPolicy">
|
||||
|
|
@ -190,17 +164,38 @@
|
|||
</item>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="6" column="0" colspan="2">
|
||||
<widget class="QComboBox" name="use_combobox"/>
|
||||
<item row="5" column="0" colspan="2">
|
||||
<widget class="FitModelTree" name="functree">
|
||||
<column>
|
||||
<property name="text">
|
||||
<string notr="true">1</string>
|
||||
</property>
|
||||
</column>
|
||||
</widget>
|
||||
</item>
|
||||
<item row="2" column="0" colspan="2">
|
||||
<widget class="QLabel" name="fitequation">
|
||||
<property name="sizePolicy">
|
||||
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
|
||||
<horstretch>0</horstretch>
|
||||
<verstretch>0</verstretch>
|
||||
</sizepolicy>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Equation</string>
|
||||
</property>
|
||||
<property name="wordWrap">
|
||||
<bool>true</bool>
|
||||
</property>
|
||||
</widget>
|
||||
</item>
|
||||
</layout>
|
||||
</widget>
|
||||
<customwidgets>
|
||||
<customwidget>
|
||||
<class>ExpandableWidget</class>
|
||||
<extends>QWidget</extends>
|
||||
<header>..lib.expandablewidget</header>
|
||||
<container>1</container>
|
||||
<class>FitModelTree</class>
|
||||
<extends>QTreeWidget</extends>
|
||||
<header>..fit.fit_forms</header>
|
||||
</customwidget>
|
||||
</customwidgets>
|
||||
<resources/>
|
||||
|
|
|
|||
47
setup.cfg
Normal file
47
setup.cfg
Normal file
|
|
@ -0,0 +1,47 @@
|
|||
[metadata]
|
||||
name = nmreval
|
||||
version = 0.1
|
||||
description = Evaluation of data
|
||||
long_description = file: README.md
|
||||
author = Dominik Demuth
|
||||
author_email = dominik.demuth@physik.tu-darmstadt.de
|
||||
install_requires =
|
||||
numpy
|
||||
scipy
|
||||
matplotlib
|
||||
bsddb3
|
||||
pyqtgraph
|
||||
pyqt
|
||||
h5py
|
||||
keywords = nmr, physics, science
|
||||
classifiers =
|
||||
Development Status :: 3 - Alpha
|
||||
Intended Audience :: End Users/Desktop
|
||||
Intended Audience :: Science/Research
|
||||
Topic :: Scientific/Engineering :: Physics
|
||||
Topic :: Scientific/Engineering :: Visualization
|
||||
Programming Language :: Python :: 3
|
||||
Programming Language :: Python :: 3.7
|
||||
Programming Language :: Python :: 3.8
|
||||
Programming Language :: Python :: 3.9
|
||||
Programming Language :: Python :: 3.10
|
||||
Programming Language :: Python :: 3 :: Only
|
||||
license = BSD 3-Clause License
|
||||
|
||||
[options]
|
||||
include_package_data = True
|
||||
packages = find:
|
||||
scripts = bin/evaluate.py
|
||||
|
||||
[options.packages.find]
|
||||
include =
|
||||
nmreval*
|
||||
resources*
|
||||
|
||||
[options.package_data]
|
||||
* = *.txt, *.npz, *.png, *.json
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
242
setup.py
242
setup.py
|
|
@ -1,11 +1,3 @@
|
|||
from setuptools import setup
|
||||
|
||||
setup(
|
||||
name='nmreval',
|
||||
version='0.1',
|
||||
packages=['.nmreval']
|
||||
)
|
||||
|
||||
"""A setuptools based setup module.
|
||||
|
||||
See:
|
||||
|
|
@ -26,193 +18,57 @@ long_description = (here / 'README.md').read_text(encoding='utf-8')
|
|||
# Fields marked as "Optional" may be commented out.
|
||||
|
||||
setup(
|
||||
# This is the name of your project. The first time you publish this
|
||||
# package, this name will be registered for you. It will determine how
|
||||
# users can install this project, e.g.:
|
||||
# name='nmreval', # Required
|
||||
# version='0.1', # Required
|
||||
# description='A sample Python project', # Optional
|
||||
# long_description=long_description, # Optional
|
||||
# long_description_content_type='text/markdown', # Optional (see note above)
|
||||
# url='https://chaos3.fkp.physik.tu-darmstadt.de/source/nmreval/', # Optional
|
||||
# author='Dominik Demuth', # Optional
|
||||
# author_email='dominik.demuth@physik.tu-darmstadt.de', # Optional
|
||||
# classifiers=[ # Optional
|
||||
# 'Development Status :: 3 - Alpha',
|
||||
# 'Intended Audience :: End Users/Desktop',
|
||||
# 'Intended Audience :: Science/Research',
|
||||
# 'Topic :: Scientific/Engineering :: Physics',
|
||||
# 'Topic :: Scientific/Engineering :: Visualization',
|
||||
# 'License :: OSI Approved :: BSD 3-Clause License',
|
||||
# 'Programming Language :: Python :: 3',
|
||||
# 'Programming Language :: Python :: 3.7',
|
||||
# 'Programming Language :: Python :: 3.8',
|
||||
# 'Programming Language :: Python :: 3.9',
|
||||
# "Programming Language :: Python :: 3.10",
|
||||
# 'Programming Language :: Python :: 3 :: Only',
|
||||
# ],
|
||||
#
|
||||
# $ pip install sampleproject
|
||||
#
|
||||
# And where it will live on PyPI: https://pypi.org/project/sampleproject/
|
||||
#
|
||||
# There are some restrictions on what makes a valid project name
|
||||
# specification here:
|
||||
# https://packaging.python.org/specifications/core-metadata/#name
|
||||
name='nmreval', # Required
|
||||
|
||||
# Versions should comply with PEP 440:
|
||||
# https://www.python.org/dev/peps/pep-0440/
|
||||
#
|
||||
# For a discussion on single-sourcing the version across setup.py and the
|
||||
# project code, see
|
||||
# https://packaging.python.org/guides/single-sourcing-package-version/
|
||||
version='0.1', # Required
|
||||
|
||||
# This is a one-line description or tagline of what your project does. This
|
||||
# corresponds to the "Summary" metadata field:
|
||||
# https://packaging.python.org/specifications/core-metadata/#summary
|
||||
description='A sample Python project', # Optional
|
||||
|
||||
# This is an optional longer description of your project that represents
|
||||
# the body of text which users will see when they visit PyPI.
|
||||
#
|
||||
# Often, this is the same as your README, so you can just read it in from
|
||||
# that file directly (as we have already done above)
|
||||
#
|
||||
# This field corresponds to the "Description" metadata field:
|
||||
# https://packaging.python.org/specifications/core-metadata/#description-optional
|
||||
long_description=long_description, # Optional
|
||||
|
||||
# Denotes that our long_description is in Markdown; valid values are
|
||||
# text/plain, text/x-rst, and text/markdown
|
||||
#
|
||||
# Optional if long_description is written in reStructuredText (rst) but
|
||||
# required for plain-text or Markdown; if unspecified, "applications should
|
||||
# attempt to render [the long_description] as text/x-rst; charset=UTF-8 and
|
||||
# fall back to text/plain if it is not valid rst" (see link below)
|
||||
#
|
||||
# This field corresponds to the "Description-Content-Type" metadata field:
|
||||
# https://packaging.python.org/specifications/core-metadata/#description-content-type-optional
|
||||
long_description_content_type='text/x-rst', # Optional (see note above)
|
||||
|
||||
# This should be a valid link to your project's main homepage.
|
||||
#
|
||||
# This field corresponds to the "Home-Page" metadata field:
|
||||
# https://packaging.python.org/specifications/core-metadata/#home-page-optional
|
||||
url='https://github.com/pypa/sampleproject', # Optional
|
||||
|
||||
# This should be your name or the name of the organization which owns the
|
||||
# project.
|
||||
author='Dominik Demuth', # Optional
|
||||
|
||||
# This should be a valid email address corresponding to the author listed
|
||||
# above.
|
||||
author_email='dominik.demuth@physik.tu-darmstadt.de', # Optional
|
||||
|
||||
# Classifiers help users find your project by categorizing it.
|
||||
#
|
||||
# For a list of valid classifiers, see https://pypi.org/classifiers/
|
||||
classifiers=[ # Optional
|
||||
# How mature is this project? Common values are
|
||||
# 3 - Alpha
|
||||
# 4 - Beta
|
||||
# 5 - Production/Stable
|
||||
'Development Status :: 3 - Alpha',
|
||||
|
||||
# Indicate who your project is intended for
|
||||
'Intended Audience :: Developers',
|
||||
'Topic :: Software Development :: Build Tools',
|
||||
|
||||
# Pick your license as you wish
|
||||
'License :: OSI Approved :: MIT License',
|
||||
|
||||
# Specify the Python versions you support here. In particular, ensure
|
||||
# that you indicate you support Python 3. These classifiers are *not*
|
||||
# checked by 'pip install'. See instead 'python_requires' below.
|
||||
'Programming Language :: Python :: 3',
|
||||
'Programming Language :: Python :: 3.7',
|
||||
'Programming Language :: Python :: 3.8',
|
||||
'Programming Language :: Python :: 3.9',
|
||||
"Programming Language :: Python :: 3.10",
|
||||
'Programming Language :: Python :: 3 :: Only',
|
||||
],
|
||||
|
||||
# This field adds keywords for your project which will appear on the
|
||||
# project page. What does your project relate to?
|
||||
#
|
||||
# Note that this is a list of additional keywords, separated
|
||||
# by commas, to be used to assist searching for the distribution in a
|
||||
# larger catalog.
|
||||
keywords='sample, setuptools, development', # Optional
|
||||
|
||||
# When your source code is in a subdirectory under the project root, e.g.
|
||||
# `src/`, it is necessary to specify the `package_dir` argument.
|
||||
package_dir={'': 'src'}, # Optional
|
||||
|
||||
# You can just specify package directories manually here if your project is
|
||||
# simple. Or you can use find_packages().
|
||||
#
|
||||
# Alternatively, if you just want to distribute a single Python file, use
|
||||
# the `py_modules` argument instead as follows, which will expect a file
|
||||
# called `my_module.py` to exist:
|
||||
#
|
||||
# py_modules=["my_module"],
|
||||
#
|
||||
packages=find_packages(where='src'), # Required
|
||||
|
||||
# Specify which Python versions you support. In contrast to the
|
||||
# 'Programming Language' classifiers above, 'pip install' will check this
|
||||
# and refuse to install the project if the version does not match. See
|
||||
# https://packaging.python.org/guides/distributing-packages-using-setuptools/#python-requires
|
||||
python_requires='>=3.7, <4',
|
||||
|
||||
# This field lists other packages that your project depends on to run.
|
||||
# Any package you put here will be installed by pip when your project is
|
||||
# installed, so they must be valid existing projects.
|
||||
#
|
||||
# For an analysis of "install_requires" vs pip's requirements files see:
|
||||
# https://packaging.python.org/discussions/install-requires-vs-requirements/
|
||||
install_requires=[
|
||||
'numpy',
|
||||
'scipy',
|
||||
'matplotlib',
|
||||
'bsddb3',
|
||||
'pyqtgraph',
|
||||
'PyQt4',
|
||||
'h5py'
|
||||
], # Optional
|
||||
|
||||
# List additional groups of dependencies here (e.g. development
|
||||
# dependencies). Users will be able to install these using the "extras"
|
||||
# syntax, for example:
|
||||
#
|
||||
# $ pip install sampleproject[dev]
|
||||
#
|
||||
# Similar to `install_requires` above, these must be valid existing
|
||||
# projects.
|
||||
# extras_require={ # Optional
|
||||
# 'dev': ['check-manifest'],
|
||||
# 'test': ['coverage'],
|
||||
# keywords='nmr, physics, science', # Optional
|
||||
# package_dir={'': '.'}, # Optional
|
||||
# packages=find_packages(where='.'), # Required
|
||||
# include_package_data=True,
|
||||
# python_requires='>=3.7',
|
||||
# install_requires=[
|
||||
# 'numpy',
|
||||
# 'scipy',
|
||||
# 'matplotlib',
|
||||
# 'bsddb3',
|
||||
# 'pyqtgraph',
|
||||
# 'pyqt',
|
||||
# 'h5py'
|
||||
# ], # Optional
|
||||
# # extras_require={ # Optional
|
||||
# # 'dev': ['check-manifest'],
|
||||
# # 'test': ['coverage'],
|
||||
# # },
|
||||
# package_data={ # Optional
|
||||
# 'sample': ['package_data.dat'],
|
||||
# },
|
||||
# data_files=[('my_data', ['data/data_file'])], # Optional
|
||||
# entry_points={ # Optional
|
||||
# 'console_scripts': [
|
||||
# 'evaluate=bin:evaluate',
|
||||
# ],
|
||||
# },
|
||||
|
||||
# If there are data files included in your packages that need to be
|
||||
# installed, specify them here.
|
||||
package_data={ # Optional
|
||||
'sample': ['package_data.dat'],
|
||||
},
|
||||
|
||||
# Although 'package_data' is the preferred approach, in some case you may
|
||||
# need to place data files outside of your packages. See:
|
||||
# http://docs.python.org/distutils/setupscript.html#installing-additional-files
|
||||
#
|
||||
# In this case, 'data_file' will be installed into '<sys.prefix>/my_data'
|
||||
data_files=[('my_data', ['data/data_file'])], # Optional
|
||||
|
||||
# To provide executable scripts, use entry points in preference to the
|
||||
# "scripts" keyword. Entry points provide cross-platform support and allow
|
||||
# `pip` to create the appropriate form of executable for the target
|
||||
# platform.
|
||||
#
|
||||
# For example, the following would provide a command called `sample` which
|
||||
# executes the function `main` from this package when invoked:
|
||||
entry_points={ # Optional
|
||||
'console_scripts': [
|
||||
'sample=bin:main',
|
||||
],
|
||||
},
|
||||
|
||||
# List additional URLs that are relevant to your project as a dict.
|
||||
#
|
||||
# This field corresponds to the "Project-URL" metadata fields:
|
||||
# https://packaging.python.org/specifications/core-metadata/#project-url-multiple-use
|
||||
#
|
||||
# Examples listed include a pattern for specifying where the package tracks
|
||||
# issues, where the source is hosted, where to say thanks to the package
|
||||
# maintainers, and where to support the project financially. The key is
|
||||
# what's used to render the link text on PyPI.
|
||||
# project_urls={ # Optional
|
||||
# 'Bug Reports': 'https://github.com/pypa/sampleproject/issues',
|
||||
# 'Funding': 'https://donate.pypi.org',
|
||||
# 'Say Thanks!': 'http://saythanks.io/to/example',
|
||||
# 'Source': 'https://github.com/pypa/sampleproject/',
|
||||
# 'Source': 'https://chaos3.fkp.physik.tu-darmstadt.de/source/nmreval/',
|
||||
# },
|
||||
)
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user