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schneiderfelipe / cs.py
Last active December 4, 2017 20:26 — forked from myano/cs.py
#!/usr/bin/env python
import curses
import curses.textpad
def main_exec(stdscr):
begin_x = 20
begin_y = 7
height = 5
#!/usr/bin/python
import numpy as np
from scipy.linalg import norm
def read_vector(nome):
p = np.zeros(3)
for i in range(3):
p[i] = float(raw_input("%s_%d = " % (nome, i)))
@schneiderfelipe
schneiderfelipe / rings2nics.py
Last active July 26, 2016 23:40
Calculates centroids and points above and below a series of rings in a molecule. Useful for NICS calculations.
#!/usr/bin/env python
import sys
from pybel import readfile
import numpy as np
if __name__ == "__main__":
if len(sys.argv) < 2:
sys.exit("Expecting one argument. Abort.")
#!/usr/bin/env python
import numpy as np
from matplotlib import pyplot as plt
def dihedral_pot(phi, v_barrier=1., n=3., phase=0., divider=1.):
return v_barrier * (1. + np.cos(n * phi - phase)) / divider
@schneiderfelipe
schneiderfelipe / pnictogen nosetests
Last active July 24, 2018 22:00
Output of "python setup.py -v nosetests" for https://github.com/dudektria/pnictogen
running nosetests
running egg_info
writing requirements to pnictogen.egg-info/requires.txt
writing pnictogen.egg-info/PKG-INFO
writing top-level names to pnictogen.egg-info/top_level.txt
writing dependency_links to pnictogen.egg-info/dependency_links.txt
writing entry points to pnictogen.egg-info/entry_points.txt
reading manifest file 'pnictogen.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
writing manifest file 'pnictogen.egg-info/SOURCES.txt'
@schneiderfelipe
schneiderfelipe / pyrrole_use_cases.py
Last active August 23, 2018 03:28
Use cases for pyrrole
#!/usr/bin/python3
import pandas as pd
import pyrrole as pyr
from matplotlib import pyplot as plt
# if you want a single molecule
# pyr.Atoms(series)
# pyr.Atoms(dataframe["A"])
@schneiderfelipe
schneiderfelipe / pyrrole_future_api.py
Last active August 29, 2018 12:04
API proposal for pyrrole
class pyrrole.ChemicalEquation:
"""
Examples
--------
pyrrole.atoms.create_data is useful for producing data objects (receives iterables or mappings of pyrrole.atoms.Atoms):
>>> r = pyr.ChemicalEquation("A <=> B + C", pyr.atoms.create_data([pyr.atoms.read_cclib("path/to/A.out", "A"),
... pyr.atoms.read_cclib("path/to/B.out", "B"),
... pyr.atoms.read_cclib("path/to/C.out", "C")]))
@schneiderfelipe
schneiderfelipe / fretboard_and_notes.py
Created September 5, 2018 16:35
Fretboard objects in Python
class Note:
"""
Abstract representation of a musical note.
Parameters
----------
note : `str`, `int`, `Note`
String representing note (e.g. 'C3', 'Ab', 'F#', etc.) or another `Note` object.
Notes
@schneiderfelipe
schneiderfelipe / dagsort.py
Last active September 6, 2018 02:46
Proposals for a todo command line application that does topological sorting.
"""
$ issue create # checks TODO.txt in current or ancestor directory
(B) My issue #1 +Project
1
$ # Syntax from https://github.com/todotxt/todo.txt
$ issue create
(A) Done after:#1
2
$ issue work 1
$ issue close 1
/* Generated by the Nim Compiler v1.4.8 */
var framePtr = null;
var excHandler = 0;
var lastJSError = null;
function toJSStr(s_1455096) {
var Tmp5;
var Tmp7;
var result_1455097 = null;