From e84df991ffd9b1fccf3c45f1d9d921e36d80f747 Mon Sep 17 00:00:00 2001 From: Lan Le Date: Tue, 9 Apr 2024 16:39:57 +0200 Subject: [PATCH] feat: show peak info, move integrals value to bottom --- chem_spectra/lib/composer/ni.py | 222 ++++++++++++++---- .../jcamp/test_jcamp_ni_converter.py | 6 + 2 files changed, 183 insertions(+), 45 deletions(-) diff --git a/chem_spectra/lib/composer/ni.py b/chem_spectra/lib/composer/ni.py index 6d30bd0c..5bf4f681 100644 --- a/chem_spectra/lib/composer/ni.py +++ b/chem_spectra/lib/composer/ni.py @@ -10,6 +10,7 @@ import re # noqa: E402 import numpy as np # noqa: E402 from matplotlib import ticker # noqa: E402 +from matplotlib.patches import FancyArrowPatch import csv from chem_spectra.lib.composer.base import ( # noqa: E402, F401 @@ -263,6 +264,7 @@ def __fakto(self): def tf_img(self): plt.rcParams['figure.figsize'] = [16, 9] + plt.rcParams['figure.dpi'] = 200 plt.rcParams['font.size'] = 14 # PLOT data @@ -273,10 +275,10 @@ def tf_img(self): plt.xlim(xlim_left, xlim_right) y_max, y_min = np.max(self.core.ys), np.min(self.core.ys) h = y_max - y_min - plt.ylim( - y_min - h * 0.2, - y_max + h * 0.2, - ) + w = x_max - x_min + y_boundary_min = y_min - h * 0.2 + y_boundary_max = y_max + h * 0.5 + # PLOT peaks faktor = self.__fakto() path_data = [ @@ -364,9 +366,8 @@ def tf_img(self): markersize=50, ) - # ----- PLOT integration ----- + # ----- Calculate integration ----- refShift, refArea = self.refShift, self.refArea - itg_h = y_max + h * 0.1 if (len(self.all_itgs) == 0 and len(self.core.itg_table) > 0 and not self.core.params['integration'].get('edited') and ('originStack' not in self.core.params['integration'])): core_itg_table = self.core.itg_table[0] itg_table = core_itg_table.split('\n') @@ -379,41 +380,9 @@ def tf_img(self): xUStr = split_itg[1].strip() areaStr = split_itg[2].strip() self.all_itgs.append({'xL': float(xLStr), 'xU': float(xUStr), 'area': float(areaStr)}) # noqa: E501 - for itg in self.all_itgs: - # integration marker - xL, xU, area = itg['xL'] - refShift, itg['xU'] - refShift, itg['area'] * refArea # noqa: E501 - # integration curve - ks = calc_ks(self.core.ys, y_max, h) - iL, iU = get_curve_endpoint(self.core.xs, self.core.ys, xL, xU) - ref = ks[iL] - cxs = self.core.xs[iL:iU] - - if self.core.is_hplc_uv_vis: - # fill area under curve - cys = self.core.ys[iL:iU] - slope = cal_slope(cxs[0], cys[0], cxs[len(cxs)-1], cys[len(cys)-1]) # noqa: E501 - last_y = cys[0] - last_x = cxs[0] - aucys = [last_y] - for i in range(1, len(cys)): - curr_x = cxs[i] - curr_y = slope*(curr_x-last_x) + last_y - aucys.append(curr_y) - last_x = curr_x - last_y = curr_y - plt.fill_between(cxs, y1=cys, y2=aucys, alpha=0.2, color='#FF0000') # noqa: E501 - else: - # display integration - plt.plot([xL, xU], [itg_h, itg_h], color='#228B22') - plt.plot([xL, xL], [itg_h + h * 0.01, itg_h - h * 0.01], color='#228B22') # noqa: E501 - plt.plot([xU, xU], [itg_h + h * 0.01, itg_h - h * 0.01], color='#228B22') # noqa: E501 - plt.text((xL + xU) / 2, itg_h + h * 0.015, '{:0.2f}'.format(area), color='#228B22', ha='center', size=12) # noqa: E501 - cys = (ks[iL:iU] - ref) * 1.5 + (y_max - h * 0.4) - # if self.core.is_uv_vis: - # cys = (ref - ks[iL:iU]) * 0.5 + (y_max - h * 0.4) - plt.plot(cxs, cys, color='#228B22') + - # ----- PLOT multiplicity ----- + # ----- Calculate multiplicity ----- if (len(self.mpys) == 0 and len(self.core.mpy_itg_table) > 0 and not self.core.params['integration'].get('edited') and ('originStack' not in self.core.params['integration'])): core_mpy_pks_table = self.core.mpy_pks_table[0] mpy_pks_table = core_mpy_pks_table.split('\n') @@ -451,17 +420,27 @@ def tf_img(self): mpy_item['mpyType'] = typeStr mpy_item['peaks'] = tmp_dic_mpy_peaks[idxStr] self.mpys.append(mpy_item) - mpy_h = y_min - h * 0.08 + + # ----- PLOT integration ----- + itg_h = y_max + h * 0.6 + itg_h = itg_h + itg_h * 0.1 + itg_value_position_y = y_min - h * 0.25 + if (len(self.mpys) == 0): + itg_value_position_y = y_min - h * 0.05 + y_boundary_max = self.__draw_integrals(plt, refShift, refArea, y_max, h, itg_value_position_y, itg_h) + y_boundary_min = itg_value_position_y - h * 0.1 + + # ----- PLOT multiplicity ----- + mpy_h = y_min - h * 0.03 for mpy in self.mpys: xL, xU, area, typ, peaks = mpy['xExtent']['xL'] - refShift, mpy['xExtent']['xU'] - refShift, mpy['area'] * refArea, mpy['mpyType'], mpy['peaks'] # noqa: E501 plt.plot([xL, xU], [mpy_h, mpy_h], color='#DA70D6') plt.plot([xL, xL], [mpy_h + h * 0.01, mpy_h - h * 0.01], color='#DA70D6') # noqa: E501 plt.plot([xU, xU], [mpy_h + h * 0.01, mpy_h - h * 0.01], color='#DA70D6') # noqa: E501 - plt.text((xL + xU) / 2, mpy_h - h * 0.1, '({})'.format(typ), color='#DA70D6', ha='center', size=12) # noqa: E501 - plt.text((xL + xU) / 2, mpy_h - h * 0.06, '{:0.3f}'.format(calc_mpy_center(mpy['peaks'], refShift, mpy['mpyType'])), color='#DA70D6', ha='center', size=12) # noqa: E501 + plt.text((xL + xU) / 2, mpy_h - h * 0.01, '{:0.3f} ({})'.format(calc_mpy_center(mpy['peaks'], refShift, mpy['mpyType']), typ), color='#DA70D6', size=7, rotation=90., ha='right', va='top', rotation_mode='anchor') # noqa: E501 for p in peaks: x = p['x'] - plt.plot([x - refShift, x - refShift], [mpy_h, mpy_h + h * 0.05], color='#DA70D6') # noqa: E501 + plt.plot([x - refShift, x - refShift], [mpy_h, mpy_h + h * 0.02], color='#DA70D6') # noqa: E501 # PLOT label if (self.core.is_xrd): @@ -470,15 +449,28 @@ def tf_img(self): plt.xlabel((label), fontsize=18) elif (self.core.is_cyclic_volta): plt.xlabel("{}".format(self.core.label['x']), fontsize=18) + elif (self.core.non_nmr == False): + plt.xlabel("Chemical shift ({})".format(self.core.label['x'].lower()), fontsize=18) else: plt.xlabel("X ({})".format(self.core.label['x']), fontsize=18) if (self.core.is_cyclic_volta): plt.ylabel("{}".format(self.core.label['y']), fontsize=18) + elif (self.core.non_nmr == False): + plt.ylabel("Intensity ({})".format(self.core.label['y'].lower()), fontsize=18) else: plt.ylabel("Y ({})".format(self.core.label['y']), fontsize=18) plt.locator_params(nbins=self.__plt_nbins()) plt.grid(False) + + y_boundary_max = self.__draw_peaks(plt, x_peaks, y_peaks, h, w, y_boundary_max*1.5) + + + plt.ylim( + y_boundary_min, + y_boundary_max, + ) + # Save tf_img = tempfile.NamedTemporaryFile(suffix='.png') plt.savefig(tf_img, format='png') @@ -486,6 +478,147 @@ def tf_img(self): plt.clf() plt.cla() return tf_img + + + def __draw_integrals(self, plt, refShift, refArea, y_max, h, itg_value_position_y, itg_h): + y_boundary_max = y_max + for itg in self.all_itgs: + # integration marker + xL, xU, area = itg['xL'] - refShift, itg['xU'] - refShift, itg['area'] * refArea # noqa: E501 + # integration curve + ks = calc_ks(self.core.ys, y_max, h) + iL, iU = get_curve_endpoint(self.core.xs, self.core.ys, xL, xU) + ref = ks[iL] + cxs = self.core.xs[iL:iU] + + if self.core.is_hplc_uv_vis: + # fill area under curve + cys = self.core.ys[iL:iU] + slope = cal_slope(cxs[0], cys[0], cxs[len(cxs)-1], cys[len(cys)-1]) # noqa: E501 + last_y = cys[0] + last_x = cxs[0] + aucys = [last_y] + for i in range(1, len(cys)): + curr_x = cxs[i] + curr_y = slope*(curr_x-last_x) + last_y + aucys.append(curr_y) + last_x = curr_x + last_y = curr_y + plt.fill_between(cxs, y1=cys, y2=aucys, alpha=0.2, color='#FF0000') # noqa: E501 + else: + # display integration + plt.plot([xL, xU], [itg_value_position_y, itg_value_position_y], color='#228B22') + plt.plot([xL, xL], [itg_value_position_y + h * 0.01, itg_value_position_y - h * 0.01], color='#228B22') # noqa: E501 + plt.plot([xU, xU], [itg_value_position_y + h * 0.01, itg_value_position_y - h * 0.01], color='#228B22') # noqa: E501 + plt.text((xL + xU) / 2, itg_value_position_y - h * 0.01, '{:0.2f}'.format(area), color='#228B22', ha='right', rotation_mode='anchor', size=7, rotation=90.) # noqa: E501 + cys = (ks[iL:iU] - ref) * 1.5 + h * 0.15 + plt.plot(cxs, cys, color='#228B22') + try: + cys_max = np.max(cys) + y_boundary_max = max(y_boundary_max, cys_max + h*0.1) + except: + pass + + return y_boundary_max + + + def __draw_peaks(self, plt, x_peaks, y_peaks, h, w, y_boundary_max): + if self.core.non_nmr == True or len(x_peaks) == 0: + return y_boundary_max + + params = self.core.params + if params['ref_name'] is None or params['peaks_str'] is None: + return y_boundary_max + + ax = plt.gca() + differences = np.diff(x_peaks) + grouping_threshold = np.mean(differences) + groups_x = [] + groups_y = [] + current_group_x = [x_peaks[0]] + current_group_y = [y_peaks[0]] + + for i in range(1, len(x_peaks)): + if (x_peaks[i] - current_group_x[-1] < grouping_threshold): + current_group_x.append(x_peaks[i]) + current_group_y.append(y_peaks[i]) + else: + groups_x.append(current_group_x) + current_group_x = [x_peaks[i]] + groups_y.append(current_group_y) + current_group_y = [y_peaks[i]] + + groups_x.append(current_group_x) + groups_y.append(current_group_y) + max_values = [np.max(items) for items in groups_y] + x_boundary_min, x_boundary_max = np.min(x_peaks), np.max(x_peaks) + + highest_peak_anotation = 0 + + for i in range(len(groups_x)): + mygroup_x, mygroup_y = groups_x[i], groups_y[i] + len_group_x = len(mygroup_x) + if len_group_x > 1: + max_current_group = max_values[i] + h * 0.25 + if (i > 0): + prev_max_group = max_values[i-1] + h * 0.25 + my_gap = abs(max_current_group - prev_max_group) + if my_gap < h*0.1: + max_current_group = max_current_group + h * 0.45 + middle_idx = int(len_group_x/2) + gap_value = np.mean(mygroup_x) + x_text = 0 + for j in range(len_group_x): + x_pos = mygroup_x[j] + y_pos = mygroup_y[j] + h * 0.5 + x_float = '{:.2f}'.format(x_pos) + peak_label = '{x}'.format(x=x_float) + if j >= middle_idx: + x_text = -(w * 0.01) * (middle_idx - j) + elif j < middle_idx: + x_text = w * 0.01 * (j-middle_idx) + + ax.add_patch(FancyArrowPatch((x_pos, max_current_group), (x_pos, max_current_group + h * 0.05), linewidth=0.1)) + ax.add_patch(FancyArrowPatch((x_pos, max_current_group + h * 0.05), (gap_value + x_text, max_current_group + h * 0.11), linewidth=0.1)) + + x_boundary_min = min(gap_value + x_text, x_boundary_min) + x_boundary_max = max(gap_value + x_text, x_boundary_max) + + ax.annotate(peak_label, + xy=(gap_value + x_text, max_current_group + h * 0.11), xycoords='data', + xytext=(0, 12), textcoords='offset points', + arrowprops=dict(arrowstyle="-", linewidth=0.2), + rotation=90, size=6) + + highest_peak_anotation = max(highest_peak_anotation, max_current_group + h * 0.25) + else: + x_pos = mygroup_x[0] + y_pos = mygroup_y[0] + h * 0.18 + x_float = '{:.2f}'.format(x_pos) + peak_label = '{x}'.format(x=x_float) + ax.annotate(peak_label, + xy=(x_pos, y_pos), xycoords='data', + xytext=(0, 20), textcoords='offset points', + arrowprops=dict(arrowstyle="-", linewidth=0.2), + rotation=90, size=6) + + highest_peak_anotation = max(highest_peak_anotation, y_pos + h * 0.15) + + x_boundary_min = x_boundary_min - w * 0.01 + x_boundary_max = x_boundary_max + w * 0.02 + if self.core.ncl == '13C': + x_boundary_min = min(x_boundary_min, -10.0) + x_boundary_max = max(x_boundary_max, 195.0) + elif self.core.ncl == '1H': + x_boundary_min = min(x_boundary_min, -0.2) + x_boundary_max = max(x_boundary_max, 9.0) + plt.xlim( + x_boundary_max, + x_boundary_min, + ) + y_boundary_max = min(y_boundary_max, highest_peak_anotation) + + return y_boundary_max def __prepare_metadata_info_for_csv(self, csv_writer: csv.DictWriter): csv_writer.writerow({ @@ -512,7 +645,6 @@ def __prepare_metadata_info_for_csv(self, csv_writer: csv.DictWriter): }) csv_writer.writerow({ }) - def tf_csv(self): if self.core.is_cyclic_volta == False: diff --git a/tests/lib/converter/jcamp/test_jcamp_ni_converter.py b/tests/lib/converter/jcamp/test_jcamp_ni_converter.py index d0595592..db80fdc6 100644 --- a/tests/lib/converter/jcamp/test_jcamp_ni_converter.py +++ b/tests/lib/converter/jcamp/test_jcamp_ni_converter.py @@ -20,4 +20,10 @@ def test_init_jcamp_ni_success(jcamp_file_1h): assert ni_converter is not None assert ni_converter.base == base_converter + +def test_init_jcamp_ni_nmr_label(jcamp_file_1h): + base_converter = JcampBaseConverter(jcamp_file_1h) + ni_converter = JcampNIConverter(base=base_converter) + + assert ni_converter.label == {'x': 'PPM', 'y': 'ARBITRARY'} \ No newline at end of file