| リビジョン | e6873ff73a0cbb1f41ca27d83857228a2c901f65 (tree) |
|---|---|
| 日時 | 2014-04-10 20:12:52 |
| 作者 | toshinagata1964 <toshinagata1964@a2be...> |
| コミッター | toshinagata1964 |
GAMESS execution from Ruby script is improved (not quite well yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@526 a2be9bc6-48de-4e38-9406-05402d4bc13c
Scripts/gamess.rb (diff) Scripts/md.rb (diff) Scripts/startup.rb (diff)| @@ -138,13 +138,13 @@ class Molecule | ||
| 138 | 138 | end |
| 139 | 139 | end |
| 140 | 140 | |
| 141 | - if mol == nil | |
| 142 | - mol = Molecule.open(inpname) | |
| 143 | - if mol == nil | |
| 144 | - error_message_box("Cannot open #{inpname} as GAMESS input") | |
| 145 | - return | |
| 146 | - end | |
| 147 | - end | |
| 141 | +# if mol == nil | |
| 142 | +# mol = Molecule.open(inpname) | |
| 143 | +# if mol == nil | |
| 144 | +# error_message_box("Cannot open #{inpname} as GAMESS input") | |
| 145 | +# return | |
| 146 | +# end | |
| 147 | +# end | |
| 148 | 148 | |
| 149 | 149 | inpbase = File.basename(inpname) |
| 150 | 150 | inpdir = File.dirname(inpname) |
| @@ -413,7 +413,9 @@ class Molecule | ||
| 413 | 413 | end |
| 414 | 414 | } |
| 415 | 415 | erase_old_logs(scrdir, "latest", 5) |
| 416 | - message_box(msg, hmsg, :ok, icon) | |
| 416 | + if mol != nil | |
| 417 | + message_box(msg, hmsg, :ok, icon) | |
| 418 | + end | |
| 417 | 419 | } |
| 418 | 420 | |
| 419 | 421 | timer_callback = lambda { |m, n| |
| @@ -491,7 +493,8 @@ class Molecule | ||
| 491 | 493 | end |
| 492 | 494 | else |
| 493 | 495 | pid = call_subprocess(cmdline, "Running GAMESS") |
| 494 | - term_callback(nil, pid) | |
| 496 | + term_callback.call(nil, pid) | |
| 497 | + return pid | |
| 495 | 498 | end |
| 496 | 499 | |
| 497 | 500 | end |
| @@ -394,39 +394,6 @@ class Molecule | ||
| 394 | 394 | return count |
| 395 | 395 | end |
| 396 | 396 | |
| 397 | - def remove_dir(dir) | |
| 398 | - entries = Dir.entries(dir) | |
| 399 | - entries.each { |en| | |
| 400 | - next if en == "." || en == ".." | |
| 401 | - fname = "#{dir}/#{en}" | |
| 402 | - if File.directory?(fname) | |
| 403 | - remove_dir(fname) | |
| 404 | - else | |
| 405 | - File.unlink(fname) | |
| 406 | - end | |
| 407 | - } | |
| 408 | - Dir.unlink(dir) | |
| 409 | - end | |
| 410 | - | |
| 411 | - def erase_old_logs(tdir, level, keep_number) | |
| 412 | - log_dir = File.dirname(tdir) | |
| 413 | - if level == nil || level == "none" | |
| 414 | - remove_dir(tdir) | |
| 415 | - elsif level == "latest" | |
| 416 | - if keep_number == nil | |
| 417 | - keep_number = 5 | |
| 418 | - else | |
| 419 | - keep_number = keep_number.to_i | |
| 420 | - end | |
| 421 | - entries = Dir.entries(log_dir).select { |en| en != "." && en != ".." && File.directory?("#{log_dir}/#{en}") } | |
| 422 | - # Sort by modification date | |
| 423 | - entries = entries.sort_by { |en| File.mtime("#{log_dir}/#{en}").to_i } | |
| 424 | - (0...entries.count - keep_number).each { |i| | |
| 425 | - remove_dir("#{log_dir}/#{entries[i]}") | |
| 426 | - } | |
| 427 | - end | |
| 428 | - end | |
| 429 | - | |
| 430 | 397 | def invoke_antechamber(ask_options = true, msg = nil) |
| 431 | 398 | # Find the ambertool directory |
| 432 | 399 | ante_dir = "#{ResourcePath}/amber11/bin" |
| @@ -160,6 +160,40 @@ module Kernel | ||
| 160 | 160 | } |
| 161 | 161 | end |
| 162 | 162 | end |
| 163 | + | |
| 164 | + def remove_dir(dir) | |
| 165 | + entries = Dir.entries(dir) | |
| 166 | + entries.each { |en| | |
| 167 | + next if en == "." || en == ".." | |
| 168 | + fname = "#{dir}/#{en}" | |
| 169 | + if File.directory?(fname) | |
| 170 | + remove_dir(fname) | |
| 171 | + else | |
| 172 | + File.unlink(fname) | |
| 173 | + end | |
| 174 | + } | |
| 175 | + Dir.unlink(dir) | |
| 176 | + end | |
| 177 | + | |
| 178 | + def erase_old_logs(tdir, level, keep_number) | |
| 179 | + log_dir = File.dirname(tdir) | |
| 180 | + if level == nil || level == "none" | |
| 181 | + remove_dir(tdir) | |
| 182 | + elsif level == "latest" | |
| 183 | + if keep_number == nil | |
| 184 | + keep_number = 5 | |
| 185 | + else | |
| 186 | + keep_number = keep_number.to_i | |
| 187 | + end | |
| 188 | + entries = Dir.entries(log_dir).select { |en| en != "." && en != ".." && File.directory?("#{log_dir}/#{en}") } | |
| 189 | + # Sort by modification date | |
| 190 | + entries = entries.sort_by { |en| File.mtime("#{log_dir}/#{en}").to_i } | |
| 191 | + (0...entries.count - keep_number).each { |i| | |
| 192 | + remove_dir("#{log_dir}/#{entries[i]}") | |
| 193 | + } | |
| 194 | + end | |
| 195 | + end | |
| 196 | + | |
| 163 | 197 | end |
| 164 | 198 | |
| 165 | 199 | class IO |
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