diff --git a/local_integration_msms.py b/local_integration_msms.py index 0015141dd22bf5c8f62930ca9a2aea60aa34307b..7cc384bc39cb6235c155158c80e3bded7679c839 100644 --- a/local_integration_msms.py +++ b/local_integration_msms.py @@ -1,20 +1,21 @@ import pyopenms as oms import numpy as np +import matplotlib.pyplot as plt -def compute_chromatograms(rt,charge,intensity,start_c,end_c): +def compute_chromatograms(rt, mz, intensity, start_c, end_c): value=[] for k in range(len(rt)): - c = np.array(charge[k]) + c = np.array(mz[k]) i = np.array(intensity[k]) - value.append(np.sum(np.where(end_c > c > start_c, i, 0))) + value.append(np.sum(np.where((end_c > c) & (c > start_c), i, 0))) return value if __name__ == "__main__": e = oms.MSExperiment() - oms.MzMLFile().load("data/STAPH140.mzML", e) + oms.MzMLFile().load("data/Staph140.mzML", e) e.updateRanges() rt = [] charge = [] @@ -24,4 +25,16 @@ if __name__ == "__main__": rt.append(s.getRT()) charge.append(s.get_peaks()[0]) intensity.append(s.get_peaks()[1]) - val = compute_chromatograms(rt, charge, intensity, 400. ,400.5) \ No newline at end of file + mz_range = np.linspace(350,1250,4000) + for i in range(len(mz_range)-1): + print(mz_range[i],'/1250') + val = compute_chromatograms(rt, charge, intensity, mz_range[i] ,mz_range[i+1]) + fig, ax = plt.subplots() + ax.plot(val) + ax.set_xlabel('Retention time') + ax.set_ylabel('Intensity') + ax.set_title('mz : {} to {}'.format(mz_range[i] ,mz_range[i+1])) + plt.savefig('fig/rt_local/{}_to_{}.png'.format(mz_range[i] ,mz_range[i+1])) + plt.clf() +df = e.get_df() +#358.1 358.32 \ No newline at end of file diff --git a/main_custom.py b/main_custom.py index 1118c9aad5b7832c9bc62d7180de04ece7454e16..cca8c9ce9084ed12cfb64c0f6378451458a581ba 100644 --- a/main_custom.py +++ b/main_custom.py @@ -207,7 +207,7 @@ def main(args): print('\nData loaded') - model = Model_Common_Transformer_TAPE(encoder_ff=args.encoder_ff, decoder_rt_ff=args.decoder_rt_ff, + model = Model_Common_Transformer(encoder_ff=args.encoder_ff, decoder_rt_ff=args.decoder_rt_ff, decoder_int_ff=args.decoder_int_ff , n_head=args.n_head, encoder_num_layer=args.encoder_num_layer, decoder_int_num_layer=args.decoder_int_num_layer,