Difference between revisions of "CompSciWeek5"
From Predictive Chemistry
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* [http://www.aosabook.org/en/posa/working-with-big-data-in-bioinformatics.html Bioinformatics Code Design] |
* [http://www.aosabook.org/en/posa/working-with-big-data-in-bioinformatics.html Bioinformatics Code Design] |
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| − | = Class 1: |
+ | = Class 1 and 2: Code walkthrough = |
| − | * |
+ | * Structuring a list min/max problem over multiple timescales |
| − | * |
+ | * Building and using a structured nearest neighbor graph |
| − | * Code Testing |
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| − | * Source Code Versioning |
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| − | ** basic git |
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| − | |||
| − | = Class 2: Using HPC Resources = |
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| − | * Accessing binaries and libraries, using modules |
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| − | * Using scratch space |
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| − | * Submitting a job script |
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| − | * Managing queued jobs |
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| − | * Advanced scripting tips and tricks |
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| − | ** awk |
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= Example Codes = |
= Example Codes = |
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| + | == List Min/Max == |
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| + | See [[CompSciWeek1]]. |
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== Using Graphs == |
== Using Graphs == |
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Latest revision as of 11:04, 29 September 2014
Reading:
- Beginning Python, Chapters 7-8 and 16 (on Testing)
- Bioinformatics Code Design
Class 1 and 2: Code walkthrough
- Structuring a list min/max problem over multiple timescales
- Building and using a structured nearest neighbor graph
Example Codes
List Min/Max
See CompSciWeek1.
Using Graphs
<source lang="python">
- !/usr/bin/env python
from numpy import array, sum, reshape
- input - list of names
- - (3n)x 3 coordinate array
- output - Graph G
def make_G(names, x):
assert x.shape[0]%3 == 0 assert x.shape[1] == 3 assert len(names) == len(x)
print x.shape
n = len(x)/3
G = {}
D2 = sum((reshape(x, (1,3*n,3)) - reshape(x, (3*n,1,3)))**2, -1)
print D2
# add bonds to G!
for i,n in enumerate(names):
print i,n
G[i] = set()
if n != 'O': continue
for j,m in enumerate(names):
print j,m
if m != 'H': continue
# all O-H distances, 1 at a time
if D2[i,j] < 1.1:
G[i].add(j)
G[j].add(i) # Question for class: why does this cause an error?
return G
- input - list of names (1 O per 2 H-s)
- - graph from atom number to atom numbers
- output - list of atom numbers ordered O, H, H, O, H, H, ...
def outp_graph(names, G):
out = []
for i,n in enumerate(names):
if n != "O":
continue
out.append(i) # 'O' number
bonds = G[i]
assert len(bonds) == 2, "Bad number (%d) of O-bonds."%(len(bonds))
for j in bonds: # 'H' numbers
out.append(j)
return out
names = ['H', 'O', 'H', 'H', 'H', 'O'] x = array([[1,0,0],[0,0,0],[-1,0,0]]) G = make_G(names[:3], x) print G
- G = {0:{1}, 1:{0,4, 1}, 2:{5}, 3:{5}, 4:{1}, 5:{2,3} }
- l = outp_graph(names, G)
- print l
</source>
