mspire 0.9.0 → 0.9.1
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- checksums.yaml +4 -4
- data/lib/mspire/isotope/distribution.rb +5 -5
- data/lib/mspire/version.rb +1 -1
- metadata +2 -2
checksums.yaml
CHANGED
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@@ -1,7 +1,7 @@
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1
1
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---
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2
2
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SHA1:
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3
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-
metadata.gz:
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4
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-
data.tar.gz:
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3
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+
metadata.gz: c336dad2fe75675083d7a794707b30f1a8c66146
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4
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+
data.tar.gz: c20655cf68c224ef11fcfa72fcaf9434b2ae8a23
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5
5
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SHA512:
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6
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-
metadata.gz:
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7
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-
data.tar.gz:
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6
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+
metadata.gz: ddd03724a6b05881f64cd09deb3bf9d8f17e77d515a22419f95cf02f505d780bc347e8b9afd3f0d387d947d00166b0f36340f7ec81dbd1d47022e2333a3425a7
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7
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+
data.tar.gz: 7a110c0640b43c775c37deb63d3e5eb53c7f0d7f1e9aa5debd65707428bc25590db626f78701156c0354383d5e9d30128fcb741bc647ce8c331638b401ba05b3
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@@ -29,8 +29,8 @@ module Mspire
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29
29
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# :max normalize to the highest peak intensity
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30
30
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# :first normalize to the intensity of the first peak
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31
31
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# (this is typically the monoisotopic peak)
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32
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-
def isotope_distribution(normalize=Mspire::Isotope::Distribution::NORMALIZE, percent_cutoff=nil)
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33
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-
mono_dist = raw_isotope_distribution
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32
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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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33
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+
mono_dist = raw_isotope_distribution(isotope_table)
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34
34
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35
35
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if percent_cutoff
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36
36
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total_signal = mono_dist.reduce(:+)
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@@ -83,18 +83,18 @@ module Mspire
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83
83
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84
84
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# returns relative ratios from low nominal mass to high nominal mass.
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85
85
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# These are *not* normalized at all.
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86
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-
def raw_isotope_distribution
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86
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+
def raw_isotope_distribution(isotope_table=Mspire::Isotope::BY_ELEMENT)
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87
87
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low_nominal = 0
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88
88
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high_nominal = 0
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89
89
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self.each do |el,cnt|
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90
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-
isotopes =
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90
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+
isotopes = isotope_table[el]
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91
91
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low_nominal += (isotopes.first.mass_number * cnt)
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92
92
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high_nominal += (isotopes.last.mass_number * cnt)
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93
93
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end
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94
94
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95
95
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ffts = self.map do |el, cnt|
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96
96
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isotope_el_ar = NArray.float(high_nominal+1)
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97
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-
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97
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+
isotope_table[el].each do |isotope|
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98
98
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isotope_el_ar[isotope.mass_number] = isotope.relative_abundance
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99
99
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end
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100
100
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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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1
1
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--- !ruby/object:Gem::Specification
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2
2
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name: mspire
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3
3
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version: !ruby/object:Gem::Version
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4
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-
version: 0.9.
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4
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+
version: 0.9.1
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5
5
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platform: ruby
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6
6
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authors:
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7
7
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- John T. Prince
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@@ -9,7 +9,7 @@ authors:
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9
9
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autorequire:
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10
10
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bindir: bin
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11
11
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cert_chain: []
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12
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-
date: 2013-08-
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12
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+
date: 2013-08-15 00:00:00.000000000 Z
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13
13
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dependencies:
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14
14
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- !ruby/object:Gem::Dependency
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15
15
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name: nokogiri
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