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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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1 #!/usr/bin/perl -w | |
2 # | |
3 # $RCSfile: ElementalAnalysis.pl,v $ | |
4 # $Date: 2015/02/28 20:46:19 $ | |
5 # $Revision: 1.19 $ | |
6 # | |
7 # Author: Manish Sud <msud@san.rr.com> | |
8 # | |
9 # Copyright (C) 2015 Manish Sud. All rights reserved. | |
10 # | |
11 # This file is part of MayaChemTools. | |
12 # | |
13 # MayaChemTools is free software; you can redistribute it and/or modify it under | |
14 # the terms of the GNU Lesser General Public License as published by the Free | |
15 # Software Foundation; either version 3 of the License, or (at your option) any | |
16 # later version. | |
17 # | |
18 # MayaChemTools is distributed in the hope that it will be useful, but without | |
19 # any warranty; without even the implied warranty of merchantability of fitness | |
20 # for a particular purpose. See the GNU Lesser General Public License for more | |
21 # details. | |
22 # | |
23 # You should have received a copy of the GNU Lesser General Public License | |
24 # along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or | |
25 # write to the Free Software Foundation Inc., 59 Temple Place, Suite 330, | |
26 # Boston, MA, 02111-1307, USA. | |
27 # | |
28 | |
29 use strict; | |
30 use FindBin; use lib "$FindBin::Bin/../lib"; | |
31 use Getopt::Long; | |
32 use File::Basename; | |
33 use Text::ParseWords; | |
34 use Benchmark; | |
35 use FileUtil; | |
36 use TextUtil; | |
37 use MolecularFormula; | |
38 | |
39 my($ScriptName, %Options, $StartTime, $EndTime, $TotalTime); | |
40 | |
41 # Autoflush STDOUT | |
42 $| = 1; | |
43 | |
44 # Starting message... | |
45 $ScriptName = basename($0); | |
46 print "\n$ScriptName: Starting...\n\n"; | |
47 $StartTime = new Benchmark; | |
48 | |
49 # Get the options and setup script... | |
50 SetupScriptUsage(); | |
51 if ($Options{help}) { | |
52 die GetUsageFromPod("$FindBin::Bin/$ScriptName"); | |
53 } | |
54 | |
55 print "Processing options...\n"; | |
56 my(%OptionsInfo); | |
57 ProcessOptions(); | |
58 | |
59 PerformElementalAnalysis(); | |
60 | |
61 print "\n$ScriptName:Done...\n\n"; | |
62 | |
63 $EndTime = new Benchmark; | |
64 $TotalTime = timediff ($EndTime, $StartTime); | |
65 print "Total time: ", timestr($TotalTime), "\n"; | |
66 | |
67 ############################################################################### | |
68 | |
69 # Elemental analysis... | |
70 sub PerformElementalAnalysis { | |
71 my($Formula, $FormulaDataRef, $ValueLabel, $CalculationType, $CalculatedValue, $ElementsRef, $ElementCompositionRef, $Status, $ErrorMsg, @ValueLabels, @CalculatedValues); | |
72 | |
73 print "Performing elemental analysis...\n"; | |
74 | |
75 if ($OptionsInfo{FileOutput}) { | |
76 print "Generating file $OptionsInfo{OutFileName}...\n"; | |
77 open OUTFILE, ">$OptionsInfo{OutFileName}" or die "Couldn't open $OptionsInfo{OutFileName}: $!\n"; | |
78 } | |
79 | |
80 # Setup value labels... | |
81 @ValueLabels = (); | |
82 if ($OptionsInfo{RowsOutput}) { | |
83 push @ValueLabels, "Formula"; | |
84 } | |
85 for $CalculationType (@{$OptionsInfo{SpecifiedCalculations}}) { | |
86 push @ValueLabels, $OptionsInfo{ValueLabelsMap}{$CalculationType}; | |
87 } | |
88 | |
89 if ($OptionsInfo{RowsOutput}) { | |
90 ListHeaderRowData(\@ValueLabels); | |
91 } | |
92 | |
93 # Go over specified properties... | |
94 FORMULA: for $Formula (@{$OptionsInfo{SpecifiedFormulas}}) { | |
95 if (!$OptionsInfo{RowsOutput}) { | |
96 if ($OptionsInfo{FileOutput}) { | |
97 print OUTFILE "\nPerforming elemental analysis using formula $Formula...\n\n"; | |
98 } | |
99 else { | |
100 print "\nPerforming elemental analysis using formula $Formula...\n\n"; | |
101 } | |
102 } | |
103 # Calculate appropriate values and write 'em out... | |
104 if ($OptionsInfo{CheckFormula}) { | |
105 ($Status, $ErrorMsg) = MolecularFormula::IsMolecularFormula($Formula); | |
106 if (!$Status) { | |
107 warn("Warning: Ignoring formula $Formula: It's not a valid value: $ErrorMsg\n"); | |
108 next FORMULA; | |
109 } | |
110 } | |
111 @CalculatedValues = (); | |
112 if ($OptionsInfo{RowsOutput}) { | |
113 push @CalculatedValues, $Formula; | |
114 } | |
115 for $CalculationType (@{$OptionsInfo{SpecifiedCalculations}}) { | |
116 if ($CalculationType =~ /^ElementalAnalysis$/i) { | |
117 ($ElementsRef, $ElementCompositionRef) = MolecularFormula::CalculateElementalComposition($Formula); | |
118 $CalculatedValue = (defined($ElementsRef) && defined($ElementCompositionRef)) ? MolecularFormula::FormatCompositionInfomation($ElementsRef, $ElementCompositionRef, $OptionsInfo{Precision}) : ''; | |
119 } | |
120 elsif ($CalculationType =~ /^MolecularWeight$/i) { | |
121 $CalculatedValue = MolecularFormula::CalculateMolecularWeight($Formula); | |
122 $CalculatedValue = (defined($CalculatedValue) && length($CalculatedValue)) ? (sprintf("%.$OptionsInfo{Precision}f", $CalculatedValue)) : ""; | |
123 } | |
124 elsif ($CalculationType =~ /^ExactMass$/i) { | |
125 $CalculatedValue = MolecularFormula::CalculateExactMass($Formula); | |
126 $CalculatedValue = (defined($CalculatedValue) && length($CalculatedValue)) ? (sprintf("%.$OptionsInfo{Precision}f", $CalculatedValue)) : ""; | |
127 } | |
128 else { | |
129 $CalculatedValue = ''; | |
130 } | |
131 push @CalculatedValues, $CalculatedValue; | |
132 } | |
133 # List data... | |
134 ListFormulaData(\@ValueLabels, \@CalculatedValues); | |
135 } | |
136 if ($OptionsInfo{FileOutput}) { | |
137 close OUTFILE; | |
138 } | |
139 print "\n"; | |
140 } | |
141 | |
142 # List calculated data values... | |
143 sub ListFormulaData { | |
144 my($DataLabelRef, $DataValueRef) = @_; | |
145 my($Index, $Line, $Value); | |
146 | |
147 if ($OptionsInfo{RowsOutput}) { | |
148 $Line = ''; | |
149 # Format data... | |
150 if ($OptionsInfo{OutQuote} || $Options{outdelim} !~ /^comma$/i) { | |
151 $Line = JoinWords($DataValueRef, $OptionsInfo{OutDelim}, $OptionsInfo{OutQuote}); | |
152 } | |
153 else { | |
154 # Always quote values containing commas... | |
155 $Line = ($DataValueRef->[0] =~ /\,/) ? qq("$DataValueRef->[0]") : $DataValueRef->[0]; | |
156 for $Index (1 .. $#{$DataValueRef} ) { | |
157 $Value = $DataValueRef->[$Index]; | |
158 if ($Value =~ /\,/) { | |
159 $Value = qq("$Value"); | |
160 } | |
161 $Line .= $OptionsInfo{OutDelim} . $Value; | |
162 } | |
163 } | |
164 if ($OptionsInfo{FileOutput}) { | |
165 print OUTFILE "$Line\n"; | |
166 } | |
167 else { | |
168 print "$Line\n"; | |
169 } | |
170 } | |
171 else { | |
172 # Format and list data... | |
173 $Line = ''; | |
174 for $Index (0 .. $#{$DataLabelRef} ) { | |
175 $Line = $DataLabelRef->[$Index] . ': ' . $DataValueRef->[$Index]; | |
176 if ($OptionsInfo{FileOutput}) { | |
177 print OUTFILE "$Line\n"; | |
178 } | |
179 else { | |
180 print "$Line\n"; | |
181 } | |
182 } | |
183 } | |
184 } | |
185 | |
186 # List calculated data for a formula... | |
187 sub ListHeaderRowData { | |
188 my($DataLabelRef) = @_; | |
189 my($Line); | |
190 | |
191 # Format data... | |
192 $Line = JoinWords($DataLabelRef, $OptionsInfo{OutDelim}, $OptionsInfo{OutQuote}); | |
193 $Line =~ s/\://g; | |
194 # List data... | |
195 if ($OptionsInfo{FileOutput}) { | |
196 print OUTFILE "$Line\n"; | |
197 } | |
198 else { | |
199 print "$Line\n"; | |
200 } | |
201 } | |
202 | |
203 # Process option values... | |
204 sub ProcessOptions { | |
205 %OptionsInfo = (); | |
206 | |
207 $OptionsInfo{Mode} = $Options{mode}; | |
208 | |
209 $OptionsInfo{OutDelim} = ($Options{outdelim} =~ /^tab$/i ) ? "\t" : (($Options{outdelim} =~ /^semicolon$/i) ? "\;" : "\,"); | |
210 $OptionsInfo{OutQuote} = ($Options{quote} =~ /^yes$/i) ? 1 : 0; | |
211 | |
212 $OptionsInfo{Output} = $Options{output}; | |
213 $OptionsInfo{OutputStyle} = $Options{outputstyle}; | |
214 | |
215 $OptionsInfo{RowsOutput} = ($Options{outputstyle} =~ /^FormulaRows$/i) ? 1 : 0; | |
216 $OptionsInfo{FileOutput} = ($Options{output} =~ /^File$/i) ? 1 : 0; | |
217 $OptionsInfo{CheckFormula} = $Options{fast} ? 0 : 1; | |
218 | |
219 $OptionsInfo{Precision} = $Options{precision}; | |
220 | |
221 $OptionsInfo{OutFileRoot} = defined $Options{root} ? $Options{root} : undef; | |
222 $OptionsInfo{ValueLabels} = defined $Options{valuelabels} ? $Options{valuelabels} : undef; | |
223 | |
224 # Setup formulas... | |
225 @{$OptionsInfo{SpecifiedFormulas}} = (); | |
226 if (@ARGV >= 1) { | |
227 push @{$OptionsInfo{SpecifiedFormulas}}, @ARGV; | |
228 } | |
229 else { | |
230 # Setup mode specified default values... | |
231 push @{$OptionsInfo{SpecifiedFormulas}}, 'H2O'; | |
232 } | |
233 | |
234 # Setup what to calculate... | |
235 @{$OptionsInfo{SpecifiedCalculations}} = (); | |
236 if ($Options{mode} =~ /^All$/i) { | |
237 @{$OptionsInfo{SpecifiedCalculations}} = qw(ElementalAnalysis MolecularWeight ExactMass); | |
238 } | |
239 else { | |
240 my($Mode, $ModeValue, @SpecifiedModeValues); | |
241 $Mode = $Options{mode}; | |
242 $Mode =~ s/ //g; | |
243 @SpecifiedModeValues = split /\,/, $Mode; | |
244 for $ModeValue (@SpecifiedModeValues) { | |
245 if ($ModeValue !~ /^(ElementalAnalysis|MolecularWeight|ExactMass)$/i) { | |
246 if ($ModeValue =~ /^All$/i) { | |
247 die "Error: All value for option \"-m --mode\" is not allowed with other valid values.\n"; | |
248 } | |
249 else { | |
250 die "Error: The value specified, $ModeValue, for option \"-m --mode\" is not valid. Allowed values: ElementalAnalysis, MolecularWeight, or ExactMass\n"; | |
251 } | |
252 } | |
253 push @{$OptionsInfo{SpecifiedCalculations}}, $ModeValue; | |
254 } | |
255 } | |
256 my($Index, $Value, $Label); | |
257 # Set up labels for calculated values... | |
258 @{$OptionsInfo{SpecifiedValueLabels}} = (); | |
259 if ($Options{valuelabels}) { | |
260 my($Value, $Label, @ValueLabels); | |
261 @ValueLabels = split /\,/, $Options{valuelabels}; | |
262 if (@ValueLabels % 2) { | |
263 die "Error: The value specified, $Options{valuelabels}, for option \"-v --valuelabels\" is not valid: It must contain even number of comma delimited values\n"; | |
264 } | |
265 for ($Index = 0; $Index < @ValueLabels; $Index +=2) { | |
266 $Value = $ValueLabels[$Index]; | |
267 $Value =~ s/ //g; | |
268 $Label = $ValueLabels[$Index + 1]; | |
269 if ($Value !~ /^(ElementalAnalysis|MolecularWeight|ExactMass)$/i) { | |
270 die "Error: The value specified, $Value, using option \"-v --valuelabels\" is not valid. Allowed values: ElementalAnalysis, MolecularWeight, or ExactMass\n"; | |
271 } | |
272 push @{$OptionsInfo{SpecifiedValueLabels}}, ($Value, $Label); | |
273 } | |
274 } | |
275 | |
276 # Set up calculation type to label map... | |
277 %{$OptionsInfo{ValueLabelsMap}} = (ElementalAnalysis => 'ElementalAnalysis', MolecularWeight => 'MolecularWeight', ExactMass => 'ExactMass'); | |
278 if (@{$OptionsInfo{SpecifiedValueLabels}}) { | |
279 for ($Index = 0; $Index < @{$OptionsInfo{SpecifiedValueLabels}}; $Index +=2) { | |
280 $Value = $OptionsInfo{SpecifiedValueLabels}[$Index]; | |
281 $Label = $OptionsInfo{SpecifiedValueLabels}[$Index + 1]; | |
282 if (exists $OptionsInfo{ValueLabelsMap}{$Value}) { | |
283 $OptionsInfo{ValueLabelsMap}{$Value} = $Label; | |
284 } | |
285 } | |
286 } | |
287 | |
288 # Setup output file name... | |
289 $OptionsInfo{OutFileName} = ''; | |
290 if ($OptionsInfo{FileOutput}) { | |
291 my($OutFileRoot, $OutFileExt); | |
292 | |
293 $OutFileRoot = ''; | |
294 $OutFileExt = "csv"; | |
295 if ($Options{outdelim} =~ /^tab$/i) { | |
296 $OutFileExt = "tsv"; | |
297 } | |
298 if ($Options{root}) { | |
299 my ($RootFileDir, $RootFileName, $RootFileExt) = ParseFileName($Options{root}); | |
300 if ($RootFileName && $RootFileExt) { | |
301 $OutFileRoot = $RootFileName; | |
302 } | |
303 else { | |
304 $OutFileRoot = $Options{root}; | |
305 } | |
306 } | |
307 else { | |
308 $OutFileRoot = 'FormulasElementalAnalysis'; | |
309 } | |
310 $OptionsInfo{OutFileName} = $OutFileRoot . '.' . $OutFileExt; | |
311 if (!$Options{overwrite}) { | |
312 if (-e $OptionsInfo{OutFileName}) { | |
313 die "Error: Output file, $OptionsInfo{OutFileName}, already exists.\nUse \-o --overwrite\ option or specify a different name using \"-r --root\" option.\n"; | |
314 } | |
315 } | |
316 } | |
317 } | |
318 | |
319 | |
320 # Setup script usage and retrieve command line arguments specified using various options... | |
321 sub SetupScriptUsage { | |
322 | |
323 # Retrieve all the options... | |
324 %Options = (); | |
325 $Options{mode} = "All"; | |
326 $Options{outdelim} = "comma"; | |
327 $Options{output} = "STDOUT"; | |
328 $Options{outputstyle} = "FormulaBlock"; | |
329 $Options{precision} = 2; | |
330 $Options{quote} = "yes"; | |
331 | |
332 if (!GetOptions(\%Options, "help|h", "fast", "mode|m=s", "outdelim=s", "output=s", "outputstyle=s", "overwrite|o", "precision=i", "quote|q=s", "root|r=s", "valuelabels|v=s", "workingdir|w=s")) { | |
333 die "\nTo get a list of valid options and their values, use \"$ScriptName -h\" or\n\"perl -S $ScriptName -h\" command and try again...\n"; | |
334 } | |
335 if ($Options{workingdir}) { | |
336 if (! -d $Options{workingdir}) { | |
337 die "Error: The value specified, $Options{workingdir}, for option \"-w --workingdir\" is not a directory name.\n"; | |
338 } | |
339 chdir $Options{workingdir} or die "Error: Couldn't chdir $Options{workingdir}: $! \n"; | |
340 } | |
341 if ($Options{outdelim} !~ /^(comma|semicolon|tab)$/i) { | |
342 die "Error: The value specified, $Options{outdelim}, for option \"--outdelim\" is not valid. Allowed values: comma, tab, or semicolon\n"; | |
343 } | |
344 if ($Options{output} !~ /^(STDOUT|File)$/i) { | |
345 die "Error: The value specified, $Options{output}, for option \"--output\" is not valid. Allowed values: STDOUT or File\n"; | |
346 } | |
347 if ($Options{outputstyle} !~ /^(FormulaBlock|FormulaRows)$/i) { | |
348 die "Error: The value specified, $Options{outputstyle}, for option \"--outputstyle\" is not valid. Allowed values: FormulaBlock or FormulaRows\n"; | |
349 } | |
350 if (!IsPositiveInteger($Options{precision})) { | |
351 die "Error: The value specified, $Options{precision}, for option \"-p --precision\" is not valid. Allowed values: > 0 \n"; | |
352 } | |
353 if ($Options{quote} !~ /^(yes|no)$/i) { | |
354 die "Error: The value specified, $Options{quote}, for option \"-q --quote\" is not valid. Allowed values: yes or no\n"; | |
355 } | |
356 } | |
357 | |
358 __END__ | |
359 | |
360 =head1 NAME | |
361 | |
362 ElementalAnalysis.pl - Perform elemental analysis using specified formulas | |
363 | |
364 =head1 SYNOPSIS | |
365 | |
366 ElementalAnalysis.pl Formula(s)... | |
367 | |
368 ElementalAnalysis.pl [B<-h, --help>] | |
369 [B<-m, --mode> All | "ElementalAnalysis, [MolecularWeight, ExactMass]"] | |
370 [B<--outdelim> comma | tab | semicolon] | |
371 [B<--output> STDOUT | File] [B<--outputstyle> FormulaBlock | FormulaRows] | |
372 [B<-o, --overwrite>] [B<--precision> number] [B<-q, --quote> yes | no] [B<-r, --root> rootname] | |
373 [B<-v --valuelabels> [Name, Label, [Name, Label,...]] | |
374 [B<-w, --workingdir> dirname] Formula(s)... | |
375 | |
376 =head1 DESCRIPTION | |
377 | |
378 Perform elemental analysis using molecular formula(s) specified on the command line. | |
379 | |
380 In addition to straightforward molecular formulas - H2O, HCl, C3H7O2N - | |
381 other supported variations are: Ca3(PO4)2, [PCl4]+, [Fe(CN)6]4-, C37H42N2O6+2, Na2CO3.10H2O, | |
382 8H2S.46H2O, and so on. Charges are simply ignored. Isotope symbols in formulas specification, including | |
383 D and T, are not supported. | |
384 | |
385 =head1 PARAMETERS | |
386 | |
387 =over 4 | |
388 | |
389 =item B<Formulas> I<Formula1 [Formula2...]> | |
390 | |
391 I<Formulas> is a space delimited list of molecular formulas to use for elemental analysis. | |
392 | |
393 Input value format is: I<Formula1 [Formula2 Formula3...]>. Default: I<H2O>. | |
394 Examples: | |
395 | |
396 HCl | |
397 HCl, C3H7O2N | |
398 H2O2 Ca3(PO4)2 [PCl4]+ | |
399 | |
400 =back | |
401 | |
402 =head1 OPTIONS | |
403 | |
404 =over 4 | |
405 | |
406 =item B<-h, --help> | |
407 | |
408 Print this help message. | |
409 | |
410 =item B<--fast> | |
411 | |
412 In this mode, the specified formulas are considered valid and initial formula | |
413 validation check is skipped. | |
414 | |
415 =item B<-m, --mode> I<All | "ElementalAnalysis,[MolecularWeight,ExactMass]"> | |
416 | |
417 Specify what values to calculate using molecular formulas specified on command | |
418 line: calculate all supported values or specify a comma delimited list of values. Possible | |
419 values: I<All | "ElementalAnalysis, [MolecularWeight, ExactMass]">. Default: I<All>. | |
420 | |
421 =item B<--outdelim> I<comma | tab | semicolon> | |
422 | |
423 Output text file delimiter. Possible values: I<comma, tab, or semicolon> | |
424 Default value: I<comma>. | |
425 | |
426 =item B<--output> I<STDOUT | File> | |
427 | |
428 List information at STDOUT or write it to a file. Possible values: I<STDOUT or File>. Default: | |
429 I<STDOUT>. B<-r, --root> option is used to generate output file name. | |
430 | |
431 =item B<--outputstyle> I<FormulaBlock | FormulaRows> | |
432 | |
433 Specify how to list calculated values: add a new line for each property and present it as a block | |
434 for each formula; or include all properties in one line and show it as a single line. | |
435 | |
436 Possible values: I<FormulaBlock | FormulaRows>. Default: I<FormulaBlock> | |
437 | |
438 An example for I<FormulaBlock> output style: | |
439 | |
440 Formula: H2O | |
441 ElementalAnalysis: H: H: 11.1898%; O: 88.8102% | |
442 MolecularWeight: 18.0153 | |
443 ExactMass: 18.0106 | |
444 ... ... | |
445 ... ... | |
446 ... ... | |
447 | |
448 Formula: H2O2 | |
449 ElementalAnalysis: H: 5.9265%; O: 94.0735% | |
450 MolecularWeight: 34.0147 | |
451 ExactMass: 34.0055 | |
452 ... ... | |
453 ... ... | |
454 ... ... | |
455 | |
456 An example for I<FormulaRows> output style: | |
457 | |
458 Formula,ElementalAnalysis,MolecularWeight,ExactMass | |
459 H2O,H: 11.1898%; O: 88.8102%,18.0153,18.0106 | |
460 H2O2,H: 5.9265%; O: 94.0735%,34.0147,34.0055 | |
461 | |
462 =item B<-o, --overwrite> | |
463 | |
464 Overwrite existing files. | |
465 | |
466 =item B<--precision> I<number> | |
467 | |
468 Precision for listing numerical values. Default: up to I<4> decimal places. | |
469 Valid values: positive integers. | |
470 | |
471 =item B<-r, --root> I<rootname> | |
472 | |
473 New text file name is generated using the root: <Root>.<Ext>. File name is only | |
474 used during I<File> value of B<-o, --output> option. | |
475 | |
476 Default file name: FormulsElementalAnalysis.<Ext>. The csv, and tsv | |
477 <Ext> values are used for comma/semicolon, and tab delimited text files respectively. | |
478 | |
479 =item B<-v --valuelabels> I<Name,Label,[Name,Label,...]> | |
480 | |
481 Specify labels to use for calculated values. In general, it's a comma delimited | |
482 list of value name and column label pairs. Supported value names: I<ElementalAnalysis, | |
483 MolecularWeight, and ExactMass>. Default labels: I<ElementalAnalysis, MolecularWeight, | |
484 and ExactMass>. | |
485 | |
486 =item B<-w, --workingdir> I<dirname> | |
487 | |
488 Location of working directory. Default: current directory. | |
489 | |
490 =back | |
491 | |
492 =head1 EXAMPLES | |
493 | |
494 To perform elemental analysis, calculate molecular weight and exact mass for H2O, | |
495 type: | |
496 | |
497 % ElementalAnalysis.pl | |
498 | |
499 To perform elemental analysis, calculate molecular weight and exact mass for | |
500 Ca3(PO4)2 and [PCl4]+, type: | |
501 | |
502 % ElementalAnalysis.pl "Ca3(PO4)2" "[PCl4]+" | |
503 | |
504 To perform elemental analysis, use label analysis for calculated data, and generate a | |
505 new CSV file ElementalAnalysis.csv for H2O and H2O2, type: | |
506 | |
507 % ElementalAnalysis.pl --m ElementalAnalysis --output File | |
508 --valuelabels "ElementalAnalysis,Analysis" -o -r ElementalAnalysis.csv | |
509 H2O H2O2 | |
510 | |
511 To calculate molecular weight and exact mass with four decimal precision and | |
512 generate a new CSV file WeightAndMass.csv with data rows for H2O and H2O2, type: | |
513 | |
514 % ElementalAnalysis.pl --m "MolecularWeight,ExactMass" --output File | |
515 --outputstyle FormulaRows -o -r WeightAndMass.csv | |
516 H2O H2O2 | |
517 | |
518 =head1 AUTHOR | |
519 | |
520 Manish Sud <msud@san.rr.com> | |
521 | |
522 =head1 SEE ALSO | |
523 | |
524 ElementalAnalysisSDFiles.pl, ElementalAnalysisTextFiles.pl | |
525 | |
526 =head1 COPYRIGHT | |
527 | |
528 Copyright (C) 2015 Manish Sud. All rights reserved. | |
529 | |
530 This file is part of MayaChemTools. | |
531 | |
532 MayaChemTools is free software; you can redistribute it and/or modify it under | |
533 the terms of the GNU Lesser General Public License as published by the Free | |
534 Software Foundation; either version 3 of the License, or (at your option) | |
535 any later version. | |
536 | |
537 =cut |