[½»Á÷] Vasp NEB ¼ÆËãÇ°Ô­×ÓÅÅÐò½Å±¾ ÒÑÓÐ6È˲ÎÓë

#!/bin/bash

begin=9 #ÊäÈë½á¹¹¿ªÊ¼ÐкÅ
end=133 #ÊäÈë½á¹¹½áÊøÐкÅ
headline=`awk "BEGIN{print $begin-1}"`
head -n $headline $2 > $2.new
awk -v begin=$begin -v end=$end '
    (FILENAME==ARGV[1])&&(FNR>=begin)&&(FNR<=end){x0[FNR]=$1;y0[FNR]=$2;z0[FNR]=$3}
    (FILENAME==ARGV[2])&&(FNR>=begin)&&(FNR<=end){x1[FNR]=$1;y1[FNR]=$2;z1[FNR]=$3}
     END{for(i=begin;i<=end;i=i+1){
          rmin=1;
          for(j=begin;j<=end;j=j+1){
            r=(x0[i]-x1[j])^2+(y0[i]-y1[j])^2+(z0[i]-z1[j])^2;
            if(r<rmin){rmin=r;nr=j}
            };
          x2[i]=x1[nr];y2[i]=y1[nr];z2[i]=z1[nr];
          printf("%9.6f%9.6f%9.6f\n",x2[i],y2[i],z2[i])
          };
        }' $1 $2 >> $2.new

4Â¥: Originally posted by ÂÀСǿǿ at 2015-02-07 09:22:05
¶¥ÁË  ²»¹ý¶¯Á¦Ñ§µÄ  FFF  TTT  ¶¼±äûÁË ÓÐÓ°ÏìÂð

2Â¥: Originally posted by dujunhui at 2014-09-15 11:10:04
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