氨基酸三字母转一个字母

#! /usr/bin/python3.5 
#-*- coding:UTF-8 -*-
# python 2.x需要指定编码方式
'''
 http://www.rcsb.org/pdb/explore/explore.do?structureId=1A26
 读取蛋白质结构数据库文件.pdb中的氨基酸，并转化为1个字符的氨基酸名
'''
fin = open("1a26.pdb", "r")  
fout= open('fout.txt', 'w')  
lib3=("GLY","ALA","VAL","LEU","ILE","PRO","PHE","TYR","TRP","SER","THR","CYS","MET","ASN","GLN","ASP","GLU","LYS","ARG","HIS")  
lib1=('G','A','V','L','I','P','F','Y','W','S','T','C','M','N','Q','D','E','K','R','H')  
  
line = fin.readline()   
while line:    
    line=line.strip()   #当参数为空时，默认删除空白符（包括'\n','\r','\t', ' ')  
    p1=line.find(' ')  
    str=line[0:p1]       
    if 'SEQRES'==str:   
        while True:  
            line=line.strip()  
            site=line.find(' ')   #查找空格的位置，找不到，返回-1             
            if(site==-1):         #site==-1时本行字符串剩最后一个，处理完退出。  
                print ("line=%s"%line)  
                for i in range(len(lib3)):  
                    if(lib3[i]==line):  
                        fout.write(lib1[i]+'\n') 
                        print ("{0}: {1}".format(str,lib1[i])) 
                break  
            str=line[0:site]      
            print ("line=%s"%line)           
            for i in range(len(lib3)):  
                if(lib3[i]==str):  
                    fout.write(lib1[i])
                    print ("{0}: {1}".format(str,lib1[i]))
                    break
            line=line[site:]  
    line = fin.readline()    
fin.close()  
fout.close()

C++ map版：

/***********************************************************************
    > File Name: 1a26.cpp
    > Author: ims
    > Created Time: 2017年05月17日 星期三 15时51分20秒
 ************************************************************************/
#include<fstream>
#include<iostream>
#include<map>
#include<string>
using namespace std;
string& strip(string & s)   
{  
    if (s.empty())   
        return s;  
    s.erase(0,s.find_first_not_of(" "));  
    s.erase(s.find_last_not_of(" ") + 1);  
    return s;  
}  
int main()
{
	string line;
	string sub;
	int pos=0;
	map<string,char>::iterator it;
	map<string,char>mymap={{"ALA",'A'},{"CYS",'C'},{"ASP",'D'},{"GLU",'E'},{"PHE",'F'},{"GLY",'G'},{"HIS",'H'},{"ILE",'I'},{"LYS",'K'},{"LEU",'L'},{"MET",'M'},{"ASN",'N'},{"PRO",'P'},{"GLN",'Q'},{"ARG",'R'},{"SER",'S'},{"THR",'T'},{"VAL",'V'},{"TRP",'W'},{"TYR",'Y'}};
	ifstream fin("1a26.pdb");
	ofstream fout("1a26.out.pdb");
	if(!fin.is_open())
	{
		cout<<"open file failed!"<<endl;
		return 1;
	}
	while( getline(fin,line) )
	{
		if(line.find("SEQRES")!=string::npos)
		{
			while(1)
			{
				line=strip(line);
				cout<<line<<endl;
				pos=line.find(" ")	;
				if (pos==string::npos)
				{
					it=mymap.find(line);
					if(it!=mymap.end())
					{
						cout<<sub<<" : "<<it->second<<endl;
						fout<<it->second;
					}
					break;
				}
				sub=line.substr(0,pos);
				it=mymap.find(sub);
				if(it!=mymap.end())
				{
				 	cout<<sub<<" : "<<it->second<<endl;
					fout<<it->second;
				}
				line=line.substr(pos+1);
			}
		}
	}
	fin.close();
	fout.close();
	return 0;
}

C++版本：

/***********************************************************************
    > File Name: 1a26.cpp
    > Author: ims
    > Created Time: 2017年05月17日 星期三 15时51分20秒
 ************************************************************************/
#include<fstream>
#include<iostream>
#include<array>
#include<string>
using namespace std;
string& strip(string & s)   
{  
    if (s.empty())   
    {  
        return s;  
    }  
    s.erase(0,s.find_first_not_of(" "));  
    s.erase(s.find_last_not_of(" ") + 1);  
    return s;  
}  
int main()
{
	string line;
	array<string,20>lib1={"G","A","V","L","I","P","F","Y","W","S","T","C","M","N","Q","D","E","K","R","H"};
	array<string,20>lib3={"GLY","ALA","VAL","LEU","ILE","PRO","PHE","TYR","TRP","SER","THR","CYS","MET","ASN","GLN","ASP","GLU","LYS","ARG","HIS"};

	ifstream fin("1a26.pdb");
	ofstream fout("1a26.out.pdb");
	if(fin.is_open())
	{
		cout<<"open succeed!"<<endl;
	}
	else{
		cout<<"open file failed!"<<endl;
		return 1;
	}
	string sub;
	int site=0;
	int i=0;
	while( getline(fin,line) )
	{
		if(line.find("SEQRES")!=string::npos)
		{
			while(1)
			{
				line=strip(line);
				site=line.find(" ")	;
				if (line.find(" ")==string::npos)
				{
					i=0;
					for(auto it : lib3)
					{
						if( it==line)
						{
							cout<<line<<" : "<<lib1[i]<<endl;
							fout<<lib1[i]<<endl;

							break;
						}
						i++;
					}
					break;
				}
				sub=line.substr(0,site);
				cout<<line<<endl;
				i=0;
				for(auto it: lib3)
				{
					if( it==sub)
					{
						cout<<sub<<" : "<<lib1[i]<<endl;
						fout<<lib1[i];
						break;
					}
					i++;
				}
				line=line.substr(site+1);
			}
		}
	}
	fin.close();
	fout.close();
	return 0;
}