Francisco Adasme franciscoadasme
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| void APNpSeeker::run() | |
| { | |
| while (walkable()) { | |
| QList<float> pointsInsideWindow = QList<float>(); | |
| for (int i = left(); i < right(); ++i) { | |
| pointsInsideWindow.append( points.at(i) ); | |
| } | |
| float average = sum(pointsInsideWindow) / points.length(); |
franciscoadasme
/ gist:1238330
Created
September 23, 2011 20:03
schrodinger.application.desmond.energygroup error
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| File "../getEnergy.py", line 59, in <module> | |
| main() | |
| File "../getEnergy.py", line 55, in main | |
| csim.analyze([ energy ]) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/trajectory/desmondsimulation.py", line 425, in analyze | |
| tool.processFrame(frame) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/energygroup.py", line 453, in processFrame | |
| self._result.append(self._ega.getEnergyTimeSeries()[frame.getId()]) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/energygroup.py", line 212, in getEnergyTimeSeries | |
| self._calcEnergy() |
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| 2012-06-24 14:07:47.653 MDMCoreData[1428:403] category: <MDMCategory: 0x7ffbd212da70> (entity: Category; id: 0x7ffbd212db00 <x-coredata:///Category/tF2FA1117-5B70-4B08-9C2C-96731C55BF622> ; data: { | |
| extensions = ( | |
| "0x7ffbd2135630 <x-coredata:///Extension/tF2FA1117-5B70-4B08-9C2C-96731C55BF623>", | |
| "0x7ffbd2137b80 <x-coredata:///Extension/tF2FA1117-5B70-4B08-9C2C-96731C55BF624>", | |
| "0x7ffbd2138950 <x-coredata:///Extension/tF2FA1117-5B70-4B08-9C2C-96731C55BF625>", | |
| "0x7ffbd2134a80 <x-coredata:///Extension/tF2FA1117-5B70-4B08-9C2C-96731C55BF626>" | |
| ); | |
| label = Documents; | |
| location = "/Users/kdragon/Documents"; | |
| objects = ( |
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| { | |
| "name" : "Mediafire Official Plugin", | |
| "version":"0.1", | |
| "description": "First Plugin Running!", | |
| "main": "main.rb", | |
| "repository": { | |
| "type": "git", | |
| "url": "https://github.com/kdragon/plugin.mdmplugin.git" | |
| }, | |
| "require": [ |
franciscoadasme
/ gist:e83f2b3e9959dd6b0f45
Created
October 10, 2014 18:28
Script for Born effective charges calculation using VASP
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| #!/usr/bin/env bash | |
| # Script initialization | |
| script=$(basename "$0") | |
| desc='Perform Born effective charges calculation, which are useful for | |
| analyzing spontaneous polarization, using the Vienna Ab initio simulation | |
| package, VASP.' | |
| declare -iA errno | |
| errno[EUNK]=1 |
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