jarvist

#!/bin/sh

#Automagic .com CX1 (Imperial College London HPC) job submitter. A WIP.
#JMF 2007-09
#Bash is a stranger in an open car...
#2012-04-27: Finally got around to adding single CPU defaults (for quick semi-empirical QC)
#2012-06-19: Merged in 'these are my options' echo from the NWCHEM branch of this script, as it is well useful

#Get Options

jarvist

#!/bin/sh

#Automagic .com CX1 job submitter. A WIP.
#JMF 2007-09
#Bash is a stranger in an open car...

#Get Options

NCPUS=8
MEM=11800mb   #Simon Burbidge correction - lots of nodes with 12GB physical memory, leaves no overhead for OS

jarvist

#!/bin/sh

mplayer -playlist "http://bbc.co.uk/radio/listen/live/r4.asx"

#Nb: also replace with r4x, r6 etc. 
#Also you can write get the script to ask for the stream with the same name as 
# it's called with (i.e. ${0}) and then generate a load of sym-links from r4/r4x/r6 to this script

jarvist

#Strip emails from mediauk via some horrific re hacks + direct parsing of HTML.
#  Their site breaks Beautiful Soup :(

#B wants all the email addresses in this linked to page
wget -O - "http://www.mediauk.com/tags/local" | sed 's/>/\n/g' | grep "href" | cut -f2 -d\'  | grep "^\/" > urls.list
#I think I manually deleted the false ones in the top + bottom of urls.list

for URL in ` cat urls.list `
do
  echo -n "${URL}    "

jarvist

/* C99 so compile with 'c99 -o pi pi.c'

/* From http://www.codecodex.com/wiki/Calculate_digits_of_pi#C */
#include "stdio.h"
#include "stdlib.h"

//now generates in base 12...
#define SCALE 12 //4096 //8*8*8*8 
#define ARRINIT 2 //1024

jarvist

import fileinput
import numpy as np

#expects input as: 
#Energy(eV) Lambda(nm) OscillatorStrength
oscillators=[]
for line in fileinput.input():
    oscillators.append(map(float, line.split()))

#print oscillators

jarvist

#!/usr/bin/awk -f

#Generates Gaussians from a set of Dirac Delta inputs, to simulate vibrational / experimental broadening
#Currently designed for raman spectra

BEGIN{
}
{
    c=0.1
    if ($2>10.0)

jarvist

#!/bin/sh

qstat > ~/q.tmp

running=` grep \ R\  ~/q.tmp | wc -l `
qd=` grep \ Q\  ~/q.tmp | wc -l `

echo "My Jobs: ${running} running, ${qd} queued."
echo

jarvist

#! /bin/awk -f

#Filthy hack to project a 'pair' of molecules by reading the TV vectors from a .com file
#~Jarv 2012-05-10

BEGIN{
}
{
 if ($1=="0")
 {

jarvist

for file 
do
#separate out A and B molecules
 grep -v "UNK B" "${file}" > A.pdb
 grep -v "UNK A" "${file}" > B.pdb
#Now we have coords of both in $file, molecule A in A.pdb and B in B.pdb

 babel -ipdb A.pdb -ogau "${file%.*}_A.com"
 babel -ipdb B.pdb -ogau "${file%.*}_B.com"
 babel -ipdb "${file}" -ogau "${file%.*}_AB.com"