mirror of
https://github.com/ParticulateFlow/LPP.git
synced 2025-12-08 06:37:46 +00:00
539fd060c2
add from __future__ import print statement -> print() function xrange -> range map() -> list(map()) range() -> list(range()) StandardError -> Exception
55 lines
1.1 KiB
Python
55 lines
1.1 KiB
Python
# simple test of dump tool
|
|
# requires files/dump.peptide and files/dump.peptide.*
|
|
# creates tmp.* files
|
|
|
|
d = dump("files/dump.peptide")
|
|
|
|
d.tselect.none()
|
|
d.tselect.one(2000)
|
|
d.tselect.all()
|
|
d.tselect.skip(2)
|
|
d.tselect.all()
|
|
d.tselect.test("$t >= 4000 and $t <= 6000")
|
|
d.delete()
|
|
|
|
d.aselect.all()
|
|
d.aselect.test("$id <= 10")
|
|
|
|
d.write("tmp.dump")
|
|
d.scatter("tmp")
|
|
|
|
d = dump("files/dump.peptide")
|
|
d.scale()
|
|
d.unscale()
|
|
d.unwrap()
|
|
d.wrap()
|
|
d.set("$xyz = $x + $y + $z")
|
|
d.spread("x",100,"color")
|
|
d.clone(0,"color")
|
|
|
|
print("Time",d.time())
|
|
color = d.atom(1,"color")
|
|
print("Color of atom 1",color)
|
|
d.aselect.test("$id <= 10")
|
|
color = d.vecs(1000,"color")
|
|
print("Color of 1st 10 atoms in step 1000",color)
|
|
|
|
d.atype = "color"
|
|
|
|
flag = 0
|
|
while 1:
|
|
index,time,flag = d.iterator(flag)
|
|
if flag == -1: break
|
|
time,box,atoms,bonds,tris,lines = d.viz(index)
|
|
colors = [atom[1] for atom in atoms]
|
|
print(time,colors)
|
|
|
|
d = dump("files/dump.peptide.*",0)
|
|
while 1:
|
|
time = d.next()
|
|
if time < 0: break
|
|
|
|
print("Incrementally read snaps =",d.nsnaps)
|
|
|
|
print("all done ... type CTRL-D to exit Pizza.py")
|