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1 NAME | |
2 InfoPeriodicTableElements.pl - List atomic properties of elements | |
3 | |
4 SYNOPSIS | |
5 InfoPeriodicTableElements.pl ElementID(s)... | |
6 | |
7 InfoPeriodicTableElements.pl [-h, --help] [-m, --mode ElementID | | |
8 AmericanGroupLabel | EuropeanGroupLabel | GroupNumber | GroupName | | |
9 PeriodNumber | All] [--outdelim comma | tab | semicolon] [--output | |
10 STDOUT | File] [--outputstyle ElementBlock | ElementRows] [-o, | |
11 --overwrite] [--precision number] [--propertiesmode Categories | Names | | |
12 All] [-p, --properties CategoryName,[CategoryName,...] | | |
13 PropertyName,[PropertyName,...]] [--propertieslinting ByGroup | | |
14 Alphabetical] [-q, --quote yes | no] [-r, --root rootname] [-w, | |
15 --workingdir dirname] ElementID(s)... | |
16 | |
17 DESCRIPTION | |
18 List atomic properties of elements in the periodic table. A variety of | |
19 methods are available to specify elements of interest: atomic numbers, | |
20 element symbols, American or European style group labels, IUPAC group | |
21 numbers, period numbers, and group names. | |
22 | |
23 Atomic properties data, in addition to basic information about the | |
24 periodic table elements, is also available for these categories: atomic | |
25 radii, bulk properties, common valences, electronegativities, electron | |
26 affinities, historical data, ionization energies, natural isotopes, | |
27 oxidation states, and thermal properties. | |
28 | |
29 Natural isotopes data include mass number, relative atomic mass and | |
30 percent natural abundance for each isotope of an element. | |
31 | |
32 PARAMETERS | |
33 ElementIDs *ElementSymbol [AtomicNumber...] | GroupLabel [GroupLabel...] | |
34 | GroupNumbel [GroupNumber...] | PeriodNumber [PeriodNumbe...]* | |
35 Command line specification of elements is mode specific. In general, | |
36 it's a space delimited list of values to identify elements. All | |
37 element IDs must correspond to a specific mode; mixed specifications | |
38 is not supported. | |
39 | |
40 For *ElementID* mode, input value format is: *AtomicNumber | |
41 [ElementSymbol ...]*. Default: *H*. Examples: | |
42 | |
43 C | |
44 6 | |
45 C N O P S Cl | |
46 6 7 8 15 16 17 | |
47 C 7 8 15 S 17 | |
48 | |
49 For *AmericanGroupLabel* mode, input value format is: *GroupLabel | |
50 [GroupLabel ...]*. Default: *IA*. Possible group label values are: | |
51 *IA IIA IIIB IVB VB VIB VIIB VIII or VIIIB IB IIB IIIA IVA VA, VIA, | |
52 VIIA, VIIA*. Examples: | |
53 | |
54 IA | |
55 IA IVA IIB | |
56 | |
57 For *EuropeanGroupLabel* mode, input value format is: *GroupLabel | |
58 [GroupLabel ...]*. Default: *IA*. Possible group label values are: | |
59 *IA IIA IIIA IVA VA VIA VIIA VIII or VIIIA IB IIB IIIB IVB VB, VIB | |
60 VIIB VIIB*. Examples: | |
61 | |
62 IA | |
63 IA IVB IIB | |
64 | |
65 For IUPAC *GroupNumber* mode, input value format is: *GroupNumber | |
66 [GroupNumber...]*. Default: *1*. Possible group label values are: *1 | |
67 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18*. Examples: | |
68 | |
69 1 | |
70 1 14 12 | |
71 | |
72 For *GroupName* mode, input value format is: *GroupName | |
73 [GroupName...]*. Default: *AlkaliMetals*. Possible group name values | |
74 are: *AlkaliMetals AlkalineEarthMetals Chalcogens CoinageMetals | |
75 Halogens NobleGases Pnictogens Lanthanides or Lanthanoids, Actinides | |
76 or Actinoids*. Examples: | |
77 | |
78 AlkaliMetals | |
79 AlkaliMetals Halogens NobleGases | |
80 | |
81 For *PeriodNumber* mode, input value format is: *PeriodNumber | |
82 [PeriodNumber,...]*. Default: *1*. Possible group label values are: | |
83 *1 2 3 4 5 6 7*. Examples: | |
84 | |
85 1 | |
86 1 2 3 | |
87 | |
88 For *All* mode, no input value is needed and atomic properties | |
89 information is listed for all the elements. | |
90 | |
91 OPTIONS | |
92 -h, --help | |
93 Print this help message. | |
94 | |
95 -m, --mode *ElementID | AmericanGroupLabel | EuropeanGroupLabel | | |
96 GroupNumber | GroupName | PeriodNumber | All* | |
97 Specify elements for listing atomic properties using one of these | |
98 methods: atomic numbers and/or element symbols list, American style | |
99 group labels, European style group labels, IUPAC group number, group | |
100 names, period numbers, or all elements. | |
101 | |
102 Possible values: *ElementID, AmericanGroupLabel, EuropeanGroupLabel, | |
103 GroupNumber, GroupName, PeriodNumber, All*. Default: *ElementID*. | |
104 | |
105 --outdelim *comma | tab | semicolon* | |
106 Output text file delimiter. Possible values: *comma, tab, or | |
107 semicolon* Default value: *comma*. | |
108 | |
109 --output *STDOUT | File* | |
110 List information at STDOUT or write it to a file. Possible values: | |
111 *STDOUT or File*. Default: *STDOUT*. -r, --root option is used to | |
112 generate output file name. | |
113 | |
114 --outputstyle *ElementBlock | ElementRows* | |
115 Specify how to list element information: add a new line for each | |
116 property and present it as a block for each element; or include all | |
117 properties in one line and show it as a single line. | |
118 | |
119 Possible values: *ElementBlock | ElementRows*. Default: | |
120 *ElementBlock* | |
121 | |
122 An example for *ElementBlock* output style: | |
123 | |
124 Atomic number: 1 | |
125 Element symbol: H | |
126 Element name: Hydrogen | |
127 Atomic weight: 1.00794 | |
128 ... ... | |
129 ... ... | |
130 | |
131 Atomic number: 6 | |
132 Element symbol: C | |
133 Element name: Carbon | |
134 Atomic weight: 12.0107 | |
135 ... ... | |
136 ... ... | |
137 | |
138 An example for *ElementRows* output style: | |
139 | |
140 Atomic number, Element symbol, Elemenet name, Atomic weight, ... | |
141 1,H,Hydrogen,1.00794,.. | |
142 6,C,Carbon,12.0107,.. | |
143 | |
144 -o, --overwrite | |
145 Overwrite existing files. | |
146 | |
147 --precision *number* | |
148 Precision for listing numerical values. Default: up to *4* decimal | |
149 places. Valid values: positive integers. | |
150 | |
151 --propertiesmode *Categories | Names | All* | |
152 Specify how property names are specified: use category names; | |
153 explicit list of property names; or use all available properties. | |
154 Possible values: *Categories, Names, or All*. Default: *Categories*. | |
155 | |
156 This option is used in conjunction with -p, --properties option to | |
157 specify properties of interest. | |
158 | |
159 -p, --properties *CategoryName,[CategoryName,...] | | |
160 PropertyName,[PropertyName,...]* | |
161 This option is --propertiesmode specific. In general, it's a list of | |
162 comma separated category or property names. | |
163 | |
164 Specify which atomic properties information to list for the elements | |
165 specified using command line parameters: list basic and/or isotope | |
166 information; list all available information; or specify a comma | |
167 separated list of atomic property names. | |
168 | |
169 Possible values: *Basic| BasicAndNaturalIsotope | NaturalIsotope | | |
170 PropertyName,[PropertyName,...]*. Default: *Basic*. | |
171 | |
172 *Basic* includes: *AtomicNumber, ElementSymbol, ElementName, | |
173 AtomicWeight, GroundStateConfiguration, GroupNumber, PeriodNumber, | |
174 FirstIonizationEnergy*. | |
175 | |
176 *NaturalIsotope* includes: *AtomicNumber, ElementSymbol, | |
177 ElementName, MassNumber, RelativeAtomicMass, NaturalAbundance*. | |
178 | |
179 Here is a complete list of available properties: | |
180 AllenElectronegativity, AllredRochowElectronegativity, AtomicNumber, | |
181 AtomicRadiusCalculated, AtomicRadiusEmpirical, AtomicWeight, Block, | |
182 BoilingPoint, BondLength, BrinellHardness, BulkModulus, | |
183 Classification, CoefficientOfLinearExpansion, Color, CommonValences, | |
184 LowestCommonValence, HighestCommonValence, CommonOxidationNumbers, | |
185 LowestCommonOxidationNumber, HighestCommonOxidationNumber, | |
186 CovalentRadiusEmpirical, CriticalTemperature, DensityOfSolid, | |
187 DiscoveredAt, DiscoveredBy, DiscoveredWhen, ElectricalResistivity, | |
188 ElectronAffinity, ElementName, ElementSymbol, EnthalpyOfAtmization, | |
189 EnthalpyOfFusion, EnthalpyOfVaporization, FirstIonizationEnergy, | |
190 GroundStateConfiguration, GroundStateLevel, GroupName, GroupNumber, | |
191 NaturalIsotopeData, MeltingPoint, MineralHardness, MolarVolume, | |
192 MullikenJaffeElectronegativity, OriginOfName, | |
193 PaulingElectronegativity, PeriodNumber, PoissonsRatio, Reflectivity, | |
194 RefractiveIndex, RigidityModulus, SandersonElectronegativity, | |
195 StandardState, SuperconductionTemperature, ThermalConductivity, | |
196 VanderWaalsRadius, VelocityOfSound, VickersHardness, YoungsModulus. | |
197 | |
198 --propertieslisting *ByGroup | Alphabetical* | |
199 Specify how to list properties for elements: group by category or an | |
200 alphabetical by property names. Possible values: *ByGroup or | |
201 Alphabetical*. Default: *ByGroup*. During *Alphabetical* listing, | |
202 element identification data - *AtomicNumber, ElementSymbol, | |
203 ElementName* - is show first, and natural isotope data - | |
204 *MassNumber, RelativeAtomicMass, NaturalAbundance* - is listed in | |
205 the end. | |
206 | |
207 -q, --quote *yes | no* | |
208 Put quotes around column values in output text file. Possible | |
209 values: *yes or no*. Default value: *yes*. | |
210 | |
211 -r, --root *rootname* | |
212 New text file name is generated using the root: <Root>.<Ext>. File | |
213 name is only used during *File* value of -o, --output option. | |
214 | |
215 Default file name: PeriodicTableElementsInfo<mode>.<Ext>. The csv, | |
216 and tsv <Ext> values are used for comma/semicolon, and tab delimited | |
217 text files respectively. | |
218 | |
219 -w, --workingdir *dirname* | |
220 Location of working directory. Default: current directory. | |
221 | |
222 EXAMPLES | |
223 To list basic atomic properties information for element H, type: | |
224 | |
225 % InfoPeriodicTableElements.pl | |
226 | |
227 To list basic atomic properties information for elements C,N,O and F, | |
228 type: | |
229 | |
230 % InfoPeriodicTableElements.pl C N O F | |
231 | |
232 To list all available atomic properties information for elements C,N,O | |
233 and F, type: | |
234 | |
235 % InfoPeriodicTableElements.pl --propertiesmode all 6 N O 9 | |
236 | |
237 To list basic and natural isotope information for elements C,N,O and F, | |
238 type: | |
239 | |
240 % InfoPeriodicTableElements.pl --propertiesmode Categories | |
241 --properties BasicAndNaturalIsotope C N O F | |
242 | |
243 To list AtomicNumber, ElementName, AtomicWeight and CommonValences | |
244 information for elements C,N,O and F, type: | |
245 | |
246 % InfoPeriodicTableElements.pl --propertiesmode Names | |
247 --properties AtomicNumber,ElementName,AtomicWeight,CommonValences | |
248 C N O F | |
249 | |
250 To alphabetically list basic and natural isotope information for | |
251 elements C,N,O and F in rows instead of element blocks with quotes | |
252 around the values, type: | |
253 | |
254 % InfoPeriodicTableElements.pl --propertiesmode Categories | |
255 --properties BasicAndNaturalIsotope --propertieslisting alphabetical | |
256 --outdelim comma --outputstyle ElementRows --quote yes C N O F | |
257 | |
258 To alphabetically list all available atomic information for elements | |
259 C,N,O and F in rows instead of element blocks with quotes around the | |
260 values and write them into a file ElementProperties.csv, type: | |
261 | |
262 % InfoPeriodicTableElements.pl --propertiesmode Categories | |
263 --properties BasicAndNaturalIsotope --propertieslisting alphabetical | |
264 --outdelim comma --outputstyle ElementRows --quote yes | |
265 --output File -r ElementsProperties -o -m All | |
266 | |
267 To list basic atomic properties information for elements in groups IA | |
268 and VIA using American style group labels, type: | |
269 | |
270 % InfoPeriodicTableElements.pl -m AmericanGroupLabel IA VIA | |
271 | |
272 To list basic atomic properties information for elements in groups IA | |
273 and VB using European style group labels, type: | |
274 | |
275 % InfoPeriodicTableElements.pl -m AmericanGroupLabel IA VB | |
276 | |
277 To list basic atomic properties information for elements in groups | |
278 Halogens and NobleGases, type: | |
279 | |
280 % InfoPeriodicTableElements.pl -m GroupName Halogens NobleGases | |
281 | |
282 AUTHOR | |
283 Manish Sud <msud@san.rr.com> | |
284 | |
285 SEE ALSO | |
286 InfoAminoAcids.pl InfoNucleicAcids.pl | |
287 | |
288 COPYRIGHT | |
289 Copyright (C) 2015 Manish Sud. All rights reserved. | |
290 | |
291 This file is part of MayaChemTools. | |
292 | |
293 MayaChemTools is free software; you can redistribute it and/or modify it | |
294 under the terms of the GNU Lesser General Public License as published by | |
295 the Free Software Foundation; either version 3 of the License, or (at | |
296 your option) any later version. | |
297 |