sacky0003's questions

我想使用 Perl 脚本以两位小数写数字。这是我的代码。

#!/usr/bin/perl -w

print "Preparing input files\n";

$incr=0.10;

&prepare_input();

exit(0);

sub prepare_input() {
    
    $dist=3;
    while ($dist <= 23) { 
    print "Processing distral: $dist\n";
    &write_mdin0();
    &write_mdin1();
    &write_mdin2();
    &write_disang();
      $dist += $incr;
    }
}

sub write_mdin0 {
    open MDINFILE,'>', "min_mdin.$dist";
    print MDINFILE <<EOF;
#5000 step minimization for $dist ang
 &cntrl
  imin = 1,
  maxcyc=10000, ncyc = 5000,
  ntpr = 100, ntwr = 1000,
  ntf = 1, ntc = 1, cut = 10.0,
  ntb = 1, ntp = 0,
  nmropt = 1,
 &end
 &wt
  type='END',
 &end
DISANG=disang.$dist

EOF
    close MDINFILE;
}
sub write_mdin1 {
    open MDINFILE,'>', "equi_mdin.$dist";
    print MDINFILE <<EOF;
#10 ns NVT equilibration for $dist ang
 &cntrl
  imin = 0, ntx = 1, irest = 0,
  iwrap = 1,
  ntpr = 5000, ntwr = 50000, ntwx = 0,
  ntf = 2, ntc = 2, cut = 10.0,
  ntb = 2, nstlim = 5000000, dt = 0.002,
  tempi=0.0, temp0 = 300.0, ntt = 3,
  gamma_ln = 5.0,
  ntp = 1, pres0 = 1.0, taup = 5.0,
  nmropt = 1, ioutfm=1,
 &end
 &wt
  type='END',
 &end
DISANG=disang.$dist

EOF
    close MDINFILE;
}
sub write_mdin2 {
    open MDINFILE,'>', "prod_mdin.$dist";
    print MDINFILE <<EOF;
#20 ns NPT production for $dist ang
 &cntrl
  imin = 0, ntx = 5, irest = 1,
  iwrap = 1,
  ntpr = 10000, ntwr = 10000, ntwx = 10000,
  ntf = 2, ntc = 2, cut = 10.0,
  ntb = 2, nstlim = 10000000, dt = 0.002,
  temp0 = 300.0, ntt = 3,
  gamma_ln = 5.0,
  ntp = 1, pres0 = 1.0, taup = 5.0,
  nmropt = 1, ioutfm = 1,
 &end
 &wt
  type='DUMPFREQ', istep1=10,
 &end
 &wt
  type='END',
 &end
DISANG=disang.$dist
DUMPAVE=distance_$dist.dat
EOF
    close MDINFILE;
}
sub write_disang {
 $min   = sprintf "%4.6f", $dist;

    open DISANG,'>', "disang.$dist";
    print DISANG <<EOF;
#Harmonic restraints for $dist ang
 &rst iat=-1,-1,0
   r1=0.000000, r2=$min, r3=$min, r4=99.000000, rk2=5.00000, rk3=5.00000,
  IGR1(1)=1,IGR1(2)=5,IGR1(3)=17,IGR1(4)=19,IGR1(5)=21,IGR1(6)=34,IGR1(7)=36,IGR1(8)=38,IGR1(9)=53,IGR1(10)=55,IGR1(11)=57,IGR1(12)=69,IGR1(13)=71,IGR1(14)=73,IGR1(15)=90,IGR1(16)=92,IGR1(17)=94,IGR1(18)=112,
   IGR2(1)=116,IGR2(2)=120,IGR2(3)=132,IGR2(4)=134,IGR2(5)=136,IGR2(6)=149,IGR2(7)=151,IGR2(8)=153,IGR2(9)=168,IGR2(10)=170,IGR2(11)=172,IGR2(12)=184,IGR2(13)=186,IGR2(14)=188,IGR2(15)=205,IGR2(16)=207,IGR2(17)=209,IGR2(18)=227, 
  nstep1=0, nstep2=0,
 &end
EOF
    close DISANG;
}

这些代码生成这种文件：

min_mdin.8.99999999999998
min_mdin.9.09999999999998

我的目标是生成以下类型的文件：

min_mdin.9.00
min_mdin.9.10

我想在 python 中工作。当我导入 scipy 或 numpy 时，它会显示以下错误：

saikat@saikat:~/Downloads/Python-2.7.15$ python
Python 2.7.14 |Anaconda, Inc.| (default, Dec  7 2017, 17:05:42) 
[GCC 7.2.0] on linux2
Type "help", "copyright", "credits" or "license" for more information.
>>> import numpy
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
ImportError: No module named numpy
>>> 

但是当我使用这个命令时：

sudo pip install numpy scipy

表明：

saikat@saikat:~/Downloads/Python-2.7.15$ sudo pip install numpy scipy
The directory '/home/saikat/.cache/pip/http' or its parent directory is not owned by the current user and the cache has been disabled. Please check the permissions and owner of that directory. If executing pip with sudo, you may want sudo's -H flag.
The directory '/home/saikat/.cache/pip' or its parent directory is not owned by the current user and caching wheels has been disabled. check the permissions and owner of that directory. If executing pip with sudo, you may want sudo's -H flag.
Requirement already satisfied: numpy in /usr/local/lib/python2.7/dist-packages/numpy-1.14.3-py2.7-linux-x86_64.egg (1.14.3)
Requirement already satisfied: scipy in /usr/local/lib/python2.7/dist-packages (1.1.0).

我应该怎么办？