mspire 0.9.0 → 0.9.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- checksums.yaml +4 -4
- data/lib/mspire/isotope/distribution.rb +5 -5
- data/lib/mspire/version.rb +1 -1
- metadata +2 -2
checksums.yaml
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@@ -1,7 +1,7 @@
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---
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SHA1:
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metadata.gz:
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data.tar.gz:
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metadata.gz: c336dad2fe75675083d7a794707b30f1a8c66146
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data.tar.gz: c20655cf68c224ef11fcfa72fcaf9434b2ae8a23
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SHA512:
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metadata.gz:
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data.tar.gz:
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metadata.gz: ddd03724a6b05881f64cd09deb3bf9d8f17e77d515a22419f95cf02f505d780bc347e8b9afd3f0d387d947d00166b0f36340f7ec81dbd1d47022e2333a3425a7
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data.tar.gz: 7a110c0640b43c775c37deb63d3e5eb53c7f0d7f1e9aa5debd65707428bc25590db626f78701156c0354383d5e9d30128fcb741bc647ce8c331638b401ba05b3
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@@ -29,8 +29,8 @@ module Mspire
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# :max normalize to the highest peak intensity
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# :first normalize to the intensity of the first peak
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# (this is typically the monoisotopic peak)
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def isotope_distribution(normalize=Mspire::Isotope::Distribution::NORMALIZE, percent_cutoff=nil)
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mono_dist = raw_isotope_distribution
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def isotope_distribution(normalize=Mspire::Isotope::Distribution::NORMALIZE, percent_cutoff=nil, isotope_table=Mspire::Isotope::BY_ELEMENT)
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mono_dist = raw_isotope_distribution(isotope_table)
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if percent_cutoff
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total_signal = mono_dist.reduce(:+)
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@@ -83,18 +83,18 @@ module Mspire
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# returns relative ratios from low nominal mass to high nominal mass.
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# These are *not* normalized at all.
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def raw_isotope_distribution
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def raw_isotope_distribution(isotope_table=Mspire::Isotope::BY_ELEMENT)
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low_nominal = 0
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high_nominal = 0
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self.each do |el,cnt|
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isotopes =
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isotopes = isotope_table[el]
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low_nominal += (isotopes.first.mass_number * cnt)
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high_nominal += (isotopes.last.mass_number * cnt)
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end
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ffts = self.map do |el, cnt|
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isotope_el_ar = NArray.float(high_nominal+1)
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isotope_table[el].each do |isotope|
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isotope_el_ar[isotope.mass_number] = isotope.relative_abundance
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end
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FFTW3.fft(isotope_el_ar)**cnt
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data/lib/mspire/version.rb
CHANGED
metadata
CHANGED
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@@ -1,7 +1,7 @@
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--- !ruby/object:Gem::Specification
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name: mspire
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version: !ruby/object:Gem::Version
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version: 0.9.
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version: 0.9.1
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platform: ruby
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authors:
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- John T. Prince
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@@ -9,7 +9,7 @@ authors:
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autorequire:
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bindir: bin
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cert_chain: []
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date: 2013-08-
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date: 2013-08-15 00:00:00.000000000 Z
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dependencies:
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- !ruby/object:Gem::Dependency
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name: nokogiri
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