forked from IPKM/nmreval
added Gaussian, Lorentzian, Pseudo-Voigt
This commit is contained in:
dominik
parent
531eac22b7
commit
74dacd0180
@ -2,12 +2,14 @@
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# Form implementation generated from reading ui file 'resources/_ui/basewindow.ui'
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#
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# Created by: PyQt5 UI code generator 5.9.2
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# Created by: PyQt5 UI code generator 5.12.3
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#
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# WARNING! All changes made in this file will be lost!
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from PyQt5 import QtCore, QtGui, QtWidgets
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class Ui_BaseWindow(object):
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def setupUi(self, BaseWindow):
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BaseWindow.setObjectName("BaseWindow")
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@ -355,6 +357,8 @@ class Ui_BaseWindow(object):
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self.actionTetris.setObjectName("actionTetris")
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self.actionUpdate = QtWidgets.QAction(BaseWindow)
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self.actionUpdate.setObjectName("actionUpdate")
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self.actionMine = QtWidgets.QAction(BaseWindow)
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self.actionMine.setObjectName("actionMine")
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self.menuSave.addAction(self.actionSave)
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self.menuSave.addAction(self.actionExportGraphic)
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self.menuSave.addAction(self.action_save_fit_parameter)
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@ -444,6 +448,7 @@ class Ui_BaseWindow(object):
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self.menuStuff.addAction(self.actionSnake)
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self.menuStuff.addAction(self.actionLife)
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self.menuStuff.addAction(self.actionTetris)
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self.menuStuff.addAction(self.actionMine)
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self.menubar.addAction(self.menuFile.menuAction())
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self.menubar.addAction(self.menuWindow.menuAction())
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self.menubar.addAction(self.menuData.menuAction())
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@ -594,12 +599,12 @@ class Ui_BaseWindow(object):
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self.action_no_range.setText(_translate("BaseWindow", "None"))
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self.action_x_range.setText(_translate("BaseWindow", "Visible x range"))
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self.action_custom_range.setText(_translate("BaseWindow", "Custom"))
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self.actionSnake.setText(_translate("BaseWindow", "Worms"))
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self.actionSnake.setText(_translate("BaseWindow", "Worm"))
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self.actionFunction_editor.setText(_translate("BaseWindow", "Function editor..."))
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self.actionLife.setText(_translate("BaseWindow", "Life..."))
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self.actionTetris.setText(_translate("BaseWindow", "Not Tetris"))
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self.actionUpdate.setText(_translate("BaseWindow", "Look for updates"))
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self.actionMine.setText(_translate("BaseWindow", "Mine"))
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from ..data.datawidget.datawidget import DataWidget
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from ..data.point_select import PointSelectWidget
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from ..data.signaledit.editsignalwidget import EditSignalWidget
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@ -1,4 +1,5 @@
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import random
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import time
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import numpy as np
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@ -144,9 +145,9 @@ class Board(QtWidgets.QFrame):
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class SnakeBoard(Board):
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SPEED = 100
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WIDTH = 30
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HEIGHT = 30
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SPEED = 125
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WIDTH = 35
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HEIGHT = 35
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def __init__(self, parent=None):
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super().__init__(parent=parent)
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@ -155,6 +156,9 @@ class SnakeBoard(Board):
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[int(SnakeBoard.WIDTH//2)+1, int(SnakeBoard.HEIGHT//2)]]
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self.current_x_head, self.current_y_head = self.snake[0]
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self.direction = 'l'
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self.next_direction = []
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self._direction_pairs = {'l': 'r', 'u': 'd', 'r': 'l', 'd': 'u'}
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self.food = None
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self.grow_snake = False
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@ -176,6 +180,12 @@ class SnakeBoard(Board):
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self.update()
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def snake_move(self):
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print(self.next_direction)
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if self.next_direction:
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turn = self.next_direction.pop()
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if self.direction != self._direction_pairs[turn]:
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self.direction = turn
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if self.direction == 'l':
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self.current_x_head -= 1
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elif self.direction == 'r':
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@ -187,7 +197,7 @@ class SnakeBoard(Board):
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elif self.direction == 'd':
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self.current_y_head += 1
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head = [self.current_x_head, self.current_y_head]
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head = (self.current_x_head, self.current_y_head)
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self.snake.insert(0, head)
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if not self.grow_snake:
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@ -207,11 +217,11 @@ class SnakeBoard(Board):
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x = random.randint(3, SnakeBoard.WIDTH-3)
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y = random.randint(3, SnakeBoard.HEIGHT-3)
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while [x, y] == self.snake[0]:
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while (x, y) in self.snake:
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x = random.randint(3, SnakeBoard.WIDTH-3)
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y = random.randint(3, SnakeBoard.HEIGHT-3)
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self.food = [x, y]
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self.food = (x, y)
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def check_death(self):
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rip_message = ''
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@ -234,20 +244,16 @@ class SnakeBoard(Board):
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def keyPressEvent(self, event):
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key = event.key()
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if key in (QtCore.Qt.Key_Left, QtCore.Qt.Key_A):
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if self.direction != 'r':
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self.direction = 'l'
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self.next_direction.append('l')
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elif key in (QtCore.Qt.Key_Right, QtCore.Qt.Key_D):
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if self.direction != 'l':
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self.direction = 'r'
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self.next_direction.append('r')
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elif key in (QtCore.Qt.Key_Down, QtCore.Qt.Key_S):
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if self.direction != 'u':
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self.direction = 'd'
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self.next_direction.append('d')
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elif key in (QtCore.Qt.Key_Up, QtCore.Qt.Key_W):
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if self.direction != 'd':
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self.direction = 'u'
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self.next_direction.append('u')
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else:
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return super().keyPressEvent(event)
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@ -493,3 +499,280 @@ class MirrorL(Tetromino):
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SHAPE = np.array([[1, 0, 0, 0],
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[-1, -1, 0, 1]])
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color = 'lightGray'
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class Field(QtWidgets.QToolButton):
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NUM_COLORS = {
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1: '#1e46a4',
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2: '#f28e2b',
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3: '#e15759',
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4: '#76b7b2',
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5: '#59a14f',
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6: '#edc948',
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7: '#b07aa1',
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8: '#ff9da7',
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'X': '#ff0000',
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}
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flag_change = QtCore.pyqtSignal(bool)
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def __init__(self, x, y, parent=None):
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super(Field, self).__init__(parent=parent)
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self.setFixedSize(QtCore.QSize(30, 30))
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f = self.font()
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f.setPointSize(24)
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f.setWeight(75)
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self.setFont(f)
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self.x = x
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self.y = y
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self.neighbors = []
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self.grid = self.parent()
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_size = self.grid.gridsize
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for x_i in range(max(0, self.x-1), min(self.x+2, _size[0])):
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for y_i in range(max(0, self.y-1), min(self.y+2, _size[1])):
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if (x_i, y_i) == (self.x, self.y):
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continue
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self.neighbors.append((x_i, y_i))
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self.is_mine = False
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self.is_flagged = False
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self.is_known = False
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self.has_died = False
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def mousePressEvent(self, evt: QtGui.QMouseEvent) -> None:
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if self.grid.status == 'finished':
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return
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if evt.button() == QtCore.Qt.RightButton:
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self.set_flag()
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elif evt.button() == QtCore.Qt.LeftButton:
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self.select()
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else:
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super().mousePressEvent(evt)
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def __str__(self) -> str:
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if self.is_mine:
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return 'X'
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else:
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return str(self.visible_mines)
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@property
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def visible_mines(self) -> int:
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return sum(self.grid.map[x_i][y_i].is_mine for x_i, y_i in self.neighbors)
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@QtCore.pyqtSlot()
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def select(self):
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if self.is_flagged:
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return
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if self.is_mine:
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self.setText('X')
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num = 'X'
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self.has_died = True
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self.setStyleSheet(f'color: {self.NUM_COLORS[num]}')
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else:
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self.is_known = True
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self.setEnabled(False)
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self.setAutoRaise(True)
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num = self.visible_mines
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if num != 0:
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self.setText(str(num))
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self.setStyleSheet(f'color: {self.NUM_COLORS[num]}')
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else:
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self.grid.reveal_neighbors(self)
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self.clicked.emit()
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@QtCore.pyqtSlot()
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def set_flag(self):
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if self.is_flagged:
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self.setText('')
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else:
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self.setText('!')
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self.is_flagged = not self.is_flagged
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self.has_died = False
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self.clicked.emit()
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self.flag_change.emit(self.is_flagged)
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class QMines(QtWidgets.QMainWindow):
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LEVELS = {
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'easy': ((9, 9), 10),
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'middle': ((16, 16), 40),
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'hard': ((16, 30), 99),
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'very hard': ((16, 30), 10),
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}
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def __init__(self, parent=None):
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super().__init__(parent=parent)
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self.map = []
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self.status = 'waiting'
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self.open_fields = 0
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self.num_flags = 0
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self._start = 0
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self.gridsize, self.mines = (1, 1), 1
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self._init_ui()
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def _init_ui(self):
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layout = QtWidgets.QGridLayout()
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layout.setSpacing(0)
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self.central = QtWidgets.QWidget()
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self.setCentralWidget(self.central)
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layout.addItem(QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding),
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0, 0)
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self.grid_layout = QtWidgets.QGridLayout()
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self.grid_layout.setSpacing(0)
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self.map_widget = QtWidgets.QFrame()
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self.map_widget.setFrameStyle(2)
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self.map_widget.setLayout(self.grid_layout)
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layout.addWidget(self.map_widget, 1, 1)
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self.new_game = QtWidgets.QPushButton('New game')
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self.new_game.pressed.connect(self._init_map)
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layout.addWidget(self.new_game, 0, 1)
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layout.addItem(QtWidgets.QSpacerItem(0, 0, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Expanding),
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2, 2)
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self.central.setLayout(layout)
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self.timer = QtCore.QTimer()
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self.timer.setInterval(1000)
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self.timer.timeout.connect(self.update_time)
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self.timer_message = QtWidgets.QLabel('0 s')
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self.statusBar().addWidget(self.timer_message)
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self.mine_message = QtWidgets.QLabel(f'0 / {self.mines}')
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self.statusBar().addWidget(self.mine_message)
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self.dead_message = QtWidgets.QLabel('')
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self.statusBar().addWidget(self.dead_message)
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self.level_cb = QtWidgets.QComboBox()
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self.level_cb.addItems(list(self.LEVELS.keys()))
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self.level_cb.currentTextChanged.connect(self._init_map)
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self.statusBar().addPermanentWidget(self.level_cb)
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self._init_map('easy')
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def _init_map(self, lvl: str = None):
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if lvl is None:
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lvl = self.level_cb.currentText()
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self._clear_map()
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self.gridsize, self.mines = QMines.LEVELS[lvl]
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w, h = self.gridsize
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self.map = [[None] * h for _ in range(w)]
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for x in range(w):
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for y in range(h):
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pos = Field(x, y, parent=self)
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pos.clicked.connect(self.start_game)
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pos.clicked.connect(self.update_status)
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pos.flag_change.connect(self.update_flag)
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self.grid_layout.addWidget(pos, x+1, y+1)
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self.map[x][y] = pos
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self.set_mines()
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def _clear_map(self):
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self.status = 'waiting'
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self.open_fields = 0
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self.num_flags = 0
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self._start = 0
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self.map = []
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while self.grid_layout.count():
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child = self.grid_layout.takeAt(0)
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w = child.widget()
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if w:
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self.grid_layout.removeWidget(w)
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w.deleteLater()
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else:
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self.grid_layout.removeItem(child)
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def set_mines(self):
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count = 0
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w, h = self.gridsize
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while count < self.mines:
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n = random.randint(0, w * h - 1)
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row = n // h
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col = n % h
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pos = self.map[row][col] # type: Field
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if pos.is_mine:
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continue
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pos.is_mine = True
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count += 1
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self.status = 'waiting'
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self.open_fields = 0
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self.num_flags = 0
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self._start = 0
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self.timer_message.setText('0 s')
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self.mine_message.setText(f'0 / {self.mines}')
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self.dead_message.setText('')
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def reveal_neighbors(self, pos: Field):
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for x_i, y_i in pos.neighbors:
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field_i = self.map[x_i][y_i] # type: Field
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if field_i.isEnabled():
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field_i.select()
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def start_game(self):
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if self.status == 'waiting':
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self.status = 'running'
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self._start = time.time()
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self.timer.start(1000)
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def update_time(self):
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if self.status == 'running':
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self.timer_message.setText(f'{time.time()-self._start:3.0f} s')
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def update_status(self):
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if self.status == 'finished':
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return
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pos = self.sender() # type: Field
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if pos.is_known:
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self.open_fields += 1
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if self.open_fields == self.gridsize[0] * self.gridsize[1] - self.mines:
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self.timer.stop()
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_ = QtWidgets.QMessageBox.information(self, 'Game finished', 'Game finished!!!')
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self.status = 'finished'
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elif pos.has_died:
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dead_cnt = self.dead_message.text()
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if dead_cnt == '':
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self.dead_message.setText('(Deaths: 1)')
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else:
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self.dead_message.setText(f'(Deaths: {int(dead_cnt[9:-1])+1})')
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@QtCore.pyqtSlot(bool)
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def update_flag(self, state: bool):
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num_mines = int(self.mine_message.text().split()[0])
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if state:
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num_mines += 1
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else:
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num_mines -= 1
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self.mine_message.setText(f'{num_mines} / {self.mines}')
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@ -905,6 +905,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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@QtCore.pyqtSlot(name='on_actionSnake_triggered')
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@QtCore.pyqtSlot(name='on_actionTetris_triggered')
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@QtCore.pyqtSlot(name='on_actionLife_triggered')
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@QtCore.pyqtSlot(name='on_actionMine_triggered')
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def spannung_spiel_und_spass(self):
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if self.sender() == self.actionLife:
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@ -913,6 +914,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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game.setWindowModality(QtCore.Qt.NonModal)
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game.show()
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elif self.sender() == self.actionMine:
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from ..lib.stuff import QMines
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game = QMines(parent=self)
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game.setWindowModality(QtCore.Qt.NonModal)
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game.show()
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else:
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from ..lib.stuff import Game
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if self.sender() == self.actionSnake:
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@ -31,4 +31,5 @@ from .bds import *
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from .temperature import *
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from .transitions import *
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from .correlationfuncs import *
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from .spectrum import *
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from .wideline import *
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92
nmreval/models/spectrum.py
Normal file
92
nmreval/models/spectrum.py
Normal file
@ -0,0 +1,92 @@
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from typing import Union
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import numpy as np
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__all__ = ['Gaussian', 'Lorentzian', 'PseudoVoigt']
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ArrayLike = Union[float, np.ndarray]
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class Gaussian:
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name = 'Gaussian'
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equation = 'A*((4ln2/\pi)^{0.5}*(1/w) exp(-4ln2 [(x-\mu)/w]^{2})+A_{0}'
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params = ['A', r'\mu', 'w', 'A_{0}']
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type = 'Spectrum'
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bounds = [(0, None), (None, None), (0, None), (None, None)]
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@staticmethod
|
||||
def func(x: ArrayLike, a: float, mu: float, sigma: float, off: float) -> ArrayLike:
|
||||
r"""
|
||||
|
||||
Calculates Gaussian lineshape
|
||||
|
||||
.. math::
|
||||
f(x) = \frac{A}{\sqrt{2\pi} \sigma} \exp\left[-\frac{(x-\mu)^2}{2\sigma^2} \right] + A_0
|
||||
|
||||
Args:
|
||||
x (float): Frequncy axis
|
||||
a (float): Amplitude
|
||||
mu (float): Maximum position
|
||||
sigma (float): FWHM
|
||||
off (float): Baseline
|
||||
|
||||
"""
|
||||
return a / (np.sqrt(4*np.log(2)/np.pi) * sigma) * np.exp(-4*np.log(2) * ((x-mu) / sigma)**2) + off
|
||||
|
||||
|
||||
class Lorentzian:
|
||||
type = 'Spectrum'
|
||||
name = 'Lorentzian'
|
||||
equation = 'A (2/\pi)w/[4*(x-\mu)^{2} + w^{2}] + A_{0}'
|
||||
params = ['A', '\mu', 'w', 'A_{0}']
|
||||
ext_params = None
|
||||
bounds = [(0, None), (None, None), (0, None), (None, None)]
|
||||
|
||||
@staticmethod
|
||||
def func(x: ArrayLike, a: float, mu: float, sigma: float, off: float) -> ArrayLike:
|
||||
r"""
|
||||
Calculate Lorentzian lineshape
|
||||
|
||||
.. math::
|
||||
f(x) = \frac{A\sigma}{(x-\mu)^2 + \sigma^2} + A_0
|
||||
|
||||
Args:
|
||||
x (float): Frequency axis
|
||||
a (float): Amplitude
|
||||
mu (float): Maximum position
|
||||
sigma (float): FWHM
|
||||
off (float): baseline
|
||||
|
||||
"""
|
||||
return (a/np.pi) * 2*sigma / (4*(x-mu)**2 + sigma**2) + off
|
||||
|
||||
|
||||
class PseudoVoigt:
|
||||
type = 'Spectrum'
|
||||
name = 'Pseudo Voigt'
|
||||
equation = 'A [R*2/\pi*w/[4*(x-\mu)^{2} + w^{2}] + ' \
|
||||
'(1-R)*sqrt(4*ln(2)/pi)/w*exp(-4*ln(2)[(x-\mu)/w]^{2})] + A_{0}'
|
||||
params = ['A', 'R', '\mu', 'w', 'A_{0}']
|
||||
ext_params = None
|
||||
bounds = [(0, None), (0, 1), (None, None), (0, None)]
|
||||
|
||||
@staticmethod
|
||||
def func(x: ArrayLike, a: float, r_lor: float, mu: float, sigma: float, off: float) -> ArrayLike:
|
||||
r"""
|
||||
Calculate Pseudo-Voigt lineshape, superposition of Lorentzian and Gaussian with shared center and FWHM.
|
||||
|
||||
.. math::
|
||||
f(x) = A \left[ R \frac{2}{\pi} \frac{\sigma}{4(x-\mu)^2 + \sigma^2} +
|
||||
(1-R)\sqrt{\frac{4\ln2}{\pi}} \frac{1}{\sigma} \exp\left(-4\ln2 \frac{(x-\mu)^2}{\sigma^2} \right) \right] + A_0
|
||||
|
||||
Args:
|
||||
x (array-like): Frequency
|
||||
a (float): Amplitude
|
||||
r_lor (float): Relative Lorentzian contribution
|
||||
mu (float): Maximum position
|
||||
sigma (float): FWHM
|
||||
off (float): Baseline
|
||||
|
||||
"""
|
||||
return a * (r_lor * (2/np.pi) * (sigma/(4*(x-mu)**2 + sigma**2)) +
|
||||
(1-r_lor) * np.sqrt(4*np.log(2)/np.pi)/sigma * np.exp(-4*np.log(2)*((x-mu)/sigma)**2)) + off
|
||||
@ -9,7 +9,7 @@ from ..math.orientations import zcw_spherical as crystallites
|
||||
|
||||
|
||||
class Pake:
|
||||
type = 'Wideline'
|
||||
type = 'Spectrum'
|
||||
name = 'Pake'
|
||||
equation = ''
|
||||
params = ['A', r'\delta', r'\eta', r'\Sigma_{B}', r't_{pulse}']
|
||||
@ -44,7 +44,7 @@ class Pake:
|
||||
|
||||
omega_1 = pi/2/t_pulse
|
||||
attn = omega_1 * np.sin(t_pulse*np.sqrt(omega_1**2+0.5*(2*pi*x)**2)) / \
|
||||
np.sqrt(omega_1**2+(np.pi*x)**2)
|
||||
np.sqrt(omega_1**2+(np.pi*x)**2)
|
||||
|
||||
ret_val *= attn
|
||||
|
||||
@ -52,7 +52,7 @@ class Pake:
|
||||
|
||||
|
||||
class CSA:
|
||||
type = 'Wideline'
|
||||
type = 'Spectrum'
|
||||
name = 'CSA'
|
||||
equation = ''
|
||||
params = ['A', r'\delta', r'\eta', r'\omega_{iso}', r'\Sigma_{B}']
|
||||
@ -85,8 +85,8 @@ class CSA:
|
||||
|
||||
|
||||
class SecCentralLine:
|
||||
type = 'Wideline'
|
||||
name = 'Central Transition 2nd order'
|
||||
type = 'Spectrum'
|
||||
name = 'Central Transition (2nd order)'
|
||||
equation = ''
|
||||
params = ['A', 'C_{Q}', r'\eta', r'\omega_{iso}', 'GB', r'\omega_{L}']
|
||||
bounds = [(0, None), (0, None), (0, 1), (None, None), (0, None), (0, None)]
|
||||
@ -129,4 +129,4 @@ class SecCentralLine:
|
||||
else:
|
||||
ret_val = s
|
||||
|
||||
return c * ret_val / trapz(ret_val, x)
|
||||
return c * ret_val / simpson(ret_val, x)
|
||||
|
||||
@ -308,6 +308,7 @@
|
||||
<addaction name="actionSnake"/>
|
||||
<addaction name="actionLife"/>
|
||||
<addaction name="actionTetris"/>
|
||||
<addaction name="actionMine"/>
|
||||
</widget>
|
||||
<addaction name="menuFile"/>
|
||||
<addaction name="menuWindow"/>
|
||||
@ -970,7 +971,7 @@
|
||||
</action>
|
||||
<action name="actionSnake">
|
||||
<property name="text">
|
||||
<string>Worms</string>
|
||||
<string>Worm</string>
|
||||
</property>
|
||||
</action>
|
||||
<action name="actionFunction_editor">
|
||||
@ -993,6 +994,11 @@
|
||||
<string>Look for updates</string>
|
||||
</property>
|
||||
</action>
|
||||
<action name="actionMine">
|
||||
<property name="text">
|
||||
<string>Mine</string>
|
||||
</property>
|
||||
</action>
|
||||
</widget>
|
||||
<customwidgets>
|
||||
<customwidget>
|
||||
|
||||
Loading…
Reference in New Issue
Block a user