mddb 0.0.11 → 0.0.12

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Files changed (4) hide show
  1. data/lib/mddb.rb +3 -0
  2. data/lib/mddb/parser.rb +1 -1
  3. data/lib/mddb/version.rb +1 -1
  4. metadata +16 -16
data/lib/mddb.rb CHANGED
@@ -17,6 +17,9 @@ if File.exists? "config.yml"
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  end
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  module Mddb
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+ def Mddb.a2bohr
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+ 0.5291772086**-1
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+ end
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  TEMPLATES = File.expand_path('mddb/templates', __FILE__)
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  def Mddb.run opts = {}
data/lib/mddb/parser.rb CHANGED
@@ -21,7 +21,7 @@ module Mddb
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  @file.each do |line|
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  lineno += 1
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  raw = line.split
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- point = Point[raw[1].to_f, raw[2].to_f, raw[3].to_f]
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+ point = Point.new [raw[1].to_f, raw[2].to_f, raw[3].to_f].map {|x| x*Mddb.a2bohr}
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  frame.push point
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  if end_of_frame? lineno
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  lineno = 0
data/lib/mddb/version.rb CHANGED
@@ -1,3 +1,3 @@
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  module Mddb
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- VERSION = "0.0.11"
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+ VERSION = "0.0.12"
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  end
metadata CHANGED
@@ -1,7 +1,7 @@
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  --- !ruby/object:Gem::Specification
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  name: mddb
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  version: !ruby/object:Gem::Version
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- version: 0.0.11
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+ version: 0.0.12
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  prerelease:
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  platform: ruby
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  authors:
@@ -9,11 +9,11 @@ authors:
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  autorequire:
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  bindir: bin
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  cert_chain: []
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- date: 2012-02-21 00:00:00.000000000Z
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+ date: 2012-03-09 00:00:00.000000000Z
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  dependencies:
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  - !ruby/object:Gem::Dependency
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  name: rspec
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- requirement: &70292463000580 !ruby/object:Gem::Requirement
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+ requirement: &70251383669620 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -21,10 +21,10 @@ dependencies:
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  version: '0'
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  type: :development
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  prerelease: false
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- version_requirements: *70292463000580
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+ version_requirements: *70251383669620
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  - !ruby/object:Gem::Dependency
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  name: mongo_mapper
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- requirement: &70292462999920 !ruby/object:Gem::Requirement
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+ requirement: &70251383668980 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -32,10 +32,10 @@ dependencies:
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  version: '0'
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  type: :runtime
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  prerelease: false
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- version_requirements: *70292462999920
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+ version_requirements: *70251383668980
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  - !ruby/object:Gem::Dependency
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  name: hirb
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- requirement: &70292462999060 !ruby/object:Gem::Requirement
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+ requirement: &70251383668360 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -43,10 +43,10 @@ dependencies:
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  version: '0'
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  type: :runtime
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  prerelease: false
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- version_requirements: *70292462999060
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+ version_requirements: *70251383668360
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  - !ruby/object:Gem::Dependency
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  name: thor
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- requirement: &70292462998420 !ruby/object:Gem::Requirement
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+ requirement: &70251383667680 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -54,10 +54,10 @@ dependencies:
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  version: '0'
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  type: :runtime
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  prerelease: false
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- version_requirements: *70292462998420
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+ version_requirements: *70251383667680
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  - !ruby/object:Gem::Dependency
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  name: micro-optparse
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- requirement: &70292462997740 !ruby/object:Gem::Requirement
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+ requirement: &70251383666960 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -65,10 +65,10 @@ dependencies:
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  version: '0'
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  type: :runtime
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  prerelease: false
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- version_requirements: *70292462997740
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+ version_requirements: *70251383666960
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  - !ruby/object:Gem::Dependency
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  name: resque
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- requirement: &70292462996920 !ruby/object:Gem::Requirement
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+ requirement: &70251383666240 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -76,10 +76,10 @@ dependencies:
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  version: '0'
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  type: :runtime
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  prerelease: false
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- version_requirements: *70292462996920
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+ version_requirements: *70251383666240
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  - !ruby/object:Gem::Dependency
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  name: require_all
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- requirement: &70292462996180 !ruby/object:Gem::Requirement
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+ requirement: &70251383665540 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -87,7 +87,7 @@ dependencies:
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  version: '0'
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  type: :runtime
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  prerelease: false
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- version_requirements: *70292462996180
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+ version_requirements: *70251383665540
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  description: MDDB makes analysing molecular dynamics simulations easy
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  email:
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  - thom.mulvaney@gmail.com