我是新的python,我需要一點幫助,我的python腳本名爲search_max.py。從輸入文件數據解決最大和最小問題
它打開文件「xyz」格式,然後搜索每個座標的最小值和最大值。問題是,當我對awk腳本做同樣的事情時,我得不到相同的結果!
我不知道數據類型或字符串操作是否存在問題或...任何人都可以幫助我解決這個問題嗎?
Python腳本:
#!/usr/bin/python
# -*- coding: iso-8859-15 -*-
inputfile = "peamorphe.xyz"
outputfile = "result.txt"
# open the input file
infile = open(inputfile, "r")
# read line 1 : number of atoms
atomsno = infile.readline().rstrip('\n').split(" ")
# read line 2 : name of the system
systemname = infile.readline().rstrip('\n')
# read line 3 : initialisation for min and max
temp2 = infile.readline().rstrip('\n').split(" ")
zmin = temp2[3]
zmax = temp2[3]
ymax = temp2[2]
ymin = temp2[2]
xmax = temp2[1]
xmin = temp2[1]
lineno = 3
print zmax, ymin, xmin
# read other lines
for ligne in infile.readlines():
lineno = lineno + 1
# extraction and strip of data spaced by " "
data = ligne.rstrip('\n\r').split(" ")
# Conditions for min and max
if data[1] < xmin:
xmin = data[1]
wclxmin = lineno
if data[1] > xmax:
xmax = data[1]
wclxmax = lineno
if data[2] < ymin:
ymin = data[2]
wclymin = lineno
if data[2] > ymax:
ymax = data[2]
wclymax = lineno
if data[3] < zmin:
zmin = data[3]
wclzmin = lineno
if data[3] > zmax:
zmax = data[3]
wclzmax = lineno
# Evaluation of centers
zcenter = float(zmax)-float(zmin)
ycenter = float(ymax)-float(ymin)
xcenter = float(xmax)-float(xmin)
# open the input file
infile = open(inputfile, "r")
# read line 1 : number of atoms
atomsno = infile.readline().rstrip('\n').split(" ")
# read line 2 : name of the system
systemname = infile.readline().rstrip('\n')
# read line 3 : initialisation for min and max
temp2 = infile.readline().rstrip('\n').split(" ")
zmin = temp2[3]
zmax = temp2[3]
ymax = temp2[2]
ymin = temp2[2]
xmax = temp2[1]
xmin = temp2[1]
lineno = 3
print zmax, ymin, xmin
# read other lines
for ligne in infile.readlines():
lineno = lineno + 1
# extraction and strip of data spaced by " "
data = ligne.rstrip('\n\r').split(" ")
# Conditions for min and max
if data[1] < xmin:
xmin = data[1]
wclxmin = lineno
if data[1] > xmax:
xmax = data[1]
wclxmax = lineno
if data[2] < ymin:
ymin = data[2]
wclymin = lineno
if data[2] > ymax:
ymax = data[2]
wclymax = lineno
if data[3] < zmin:
zmin = data[3]
wclzmin = lineno
if data[3] > zmax:
zmax = data[3]
wclzmax = lineno
# Evaluation of centers
zcenter = float(zmax)-float(zmin)
ycenter = float(ymax)-float(ymin)
xcenter = float(xmax)-float(xmin)
awk腳本:
#!/usr/bin/awk -f
# from a xyz file
BEGIN{
xmax;xmin;
zmax;zmin;
ymax;ymin;
xcent;ycent;zcent;
xcent = (xmax-xmin)/2;
ycent = (ymax-ymin)/2;
zcent = (zmax-zmin)/2;
print "At the start of the script";
print "xmax = " xmax "; " "xmin = " xmin "; xcent = " xcent;
print "ymax = " ymax "; " "ymin = " ymin "; ycent = " ycent;
print "zmax = " zmax "; " "zmin = " zmin "; zcent = " zcent;
print "";
}
{
if (xmax<$2) xmax = $2
if (xmin>$2) xmin = $2
if (ymax<$3) ymax = $3
if (ymin>$3) ymin = $3
if (zmax<$4) zmax = $4
if (zmin>$4) zmin = $4
}
END{
xcent = (xmax-xmin)/2;
ycent = (ymax-ymin)/2;
zcent = (zmax-zmin)/2;
print "At the end of the script";
print "xmax = " xmax "; " "xmin = " xmin "; xcent = " xcent;
print "ymax = " ymax "; " "ymin = " ymin "; ycent = " ycent;
print "zmax = " zmax "; " "zmin = " zmin "; zcent = " zcent}
,你可以在這裏下載我的輸入文件(14天):peamorphe.xyz
謝謝你在前進, Exilien。
在Python中,您正在比較`data [...]`,它是一個字符串,而不是數字。你必須先'浮動()',否則`999> 1000`。 – eumiro 2011-01-25 18:54:18