Question

我有一个列表：

ATOM 1 N LYS A 1 37.995 20.521 9.231 1.00 31.96
ATOM 2 CA LYS A 1 38.067 19.342 10.141 1.00 30.87
原子3 C LYS A 1 36.817 18.477 10.027 1.00 28.29
...
原子10 N GLU A 2 36.835 17.337 10.707 1.00 24.26
ATOM 11 CA GLU A 2 35.709 16.412 10.692 1.00 19.83
ATOM 12 C GLU A 2 35.496 15.870 12.098 1.00 18.02
...
我逐行阅读这个列表，然后解析它。解析后我希望结果如下：

[ { resName: 'LYS',
    resSeqNum: 1,
    atoms: { atomName: ' N  ', x: 37.995, y: 20.521, z: 9.231 }, { atomName: ' CA ', x: 38.067, y: 19.342, z: 10.141 }, { atomName: ' C  ', x: 36.817, y: 18.477, z: 10.027 }, ... },  
[ { resName: 'GLU',
        resSeqNum: 2,
        atoms: { atomName: ' N  ', x: 36.835, y: 17.337, z: 10.707 }, { atomName: ' CA ', x: 35.709, y: 16.412, z: 10.692 }, { atomName: ' C  ', x: 35.496, y: 15.870, z: 12.098 } } ] ]

我尝试了几种方法，但结果并不像我想要的那样。这是我的代码：

var someData = ["ATOM      1  N   LYS A   1      37.995  20.521   9.231  1.00 31.96           N",
                "ATOM      2  CA  LYS A   1      38.067  19.342  10.141  1.00 30.87           C",
                "ATOM      3  C   LYS A   1      36.817  18.477  10.027  1.00 28.29           C" ] ;    
var protein = [];               
var parse;

function parser(line){
    parse = {
        resName: line.substring(17, 20),
        resSeqNum: parseInt(line.substring(22, 26)),
        atoms: {
            atomName: line.substring(12, 16),
            x: parseFloat(line.substring(30, 38)),
            y: parseFloat(line.substring(38, 46)),
            z: parseFloat(line.substring(46, 54))
        }
    }
    return parse;
}
for(var i=0; i<someData.length; i++){
    protein.push(parser(someData[i]));  
}
console.log(protein);

我提供了一些测试我的代码的数据。这段代码的结果如下：

[ { resName: 'LYS',
    resSeqNum: 1,
    atoms: { atomName: ' N  ', x: 37.995, y: 20.521, z: 9.231 } },
  { resName: 'LYS',
    resSeqNum: 1,
    atoms: { atomName: ' CA ', x: 38.067, y: 19.342, z: 10.141 } },
  { resName: 'LYS',
    resSeqNum: 1,
    atoms: { atomName: ' C  ', x: 36.817, y: 18.477, z: 10.027 } } ]

你可以给我任何建议吗？

Answer 1

您需要为原子创建array。现在，每一行都有自己的对象。＆＃34; res name＆＃34;没有分组。以下是分两步完成的方法：

对于每个原子，
检查资源名称
如果我们还没有看到，请创建一个带有原子数组的新对象
如果我们已经看过它，请使用以前创建的对象
将新原子推送到数组

＆＃13;

var someData = ["ATOM      1  N   LYS A   1      37.995  20.521   9.231  1.00 31.96           N",
                "ATOM      2  CA  LYS A   1      38.067  19.342  10.141  1.00 30.87           C",
                "ATOM      3  C   LYS A   1      36.817  18.477  10.027  1.00 28.29           C",
                "ATOM     10  N   GLU A   2      36.835  17.337  10.707  1.00 24.26",
                "ATOM     11  CA  GLU A   2      35.709  16.412  10.692  1.00 19.83",
                "ATOM     12  C   GLU A   2      35.496  15.870  12.098  1.00 18.02"] ;    

// Parsing logic
var getRes = line => line.substring(17, 20);
var getResSeqNum = line => parseInt(line.substring(22, 26));
var getAtomName = line => line.substring(12, 16);
var getX = line =>  parseFloat(line.substring(30, 38));
var getY = line => parseFloat(line.substring(38, 46));
var getZ = line => parseFloat(line.substring(46, 54));


var parsedBySeq = someData.reduce(function(result, line) {
    var resKey = getRes(line);
    var resSeq = getResSeqNum(line);
    var newAtom = {
        atomName: getAtomName(line),
        x: getX(line),
        y: getY(line),
        z: getZ(line),
    };
    
    if (!result[resKey]) { // First time we've seen a res with name 'resKey'
        result[resKey] = { 
          resName: resKey, 
          resSeqNum: resSeq, 
          atoms: [newAtom] 
        };
    } else { // Previously encountered atoms had the same name, add this one to it
        result[resKey].atoms.push(newAtom);
    }

    return result;
}, {});


var parsedArr = Object.keys(parsedBySeq).map(k => parsedBySeq[k]);

console.log(parsedArr);

＆＃13;

.as-console-wrapper { min-height: 100%; }

＆＃13;

编辑：根据要求，在旧学校＆＃34; for loop：

＆＃13;

var someData = ["ATOM      1  N   LYS A   1      37.995  20.521   9.231  1.00 31.96           N",
                "ATOM      2  CA  LYS A   1      38.067  19.342  10.141  1.00 30.87           C",
                "ATOM      3  C   LYS A   1      36.817  18.477  10.027  1.00 28.29           C",
                "ATOM     10  N   GLU A   2      36.835  17.337  10.707  1.00 24.26",
                "ATOM     11  CA  GLU A   2      35.709  16.412  10.692  1.00 19.83",
                "ATOM     12  C   GLU A   2      35.496  15.870  12.098  1.00 18.02"] ;    

// Parsing logic
var getRes = line => line.substring(17, 20);
var getResSeqNum = line => parseInt(line.substring(22, 26));
var getAtomName = line => line.substring(12, 16);
var getX = line =>  parseFloat(line.substring(30, 38));
var getY = line => parseFloat(line.substring(38, 46));
var getZ = line => parseFloat(line.substring(46, 54));


var parsedBySeq = {}, // This map is used to store unique keys
    i, line, l, resKey, resSeq, newAtom;

for (i = 0, l = someData.length; i < l; i+= 1) {
  line = someData[i];
  resKey = getRes(line);
  resSeq = getResSeqNum(line);
  newAtom = {
    atomName: getAtomName(line),
    x: getX(line),
    y: getY(line),
    z: getZ(line),
  };
    
  if (!parsedBySeq[resKey]) { // First time we've seen a res with name 'resKey'
        parsedBySeq[resKey] = { 
          resName: resKey, 
          resSeqNum: resSeq, 
          atoms: [newAtom] 
        };
    } else { // Previously encountered atoms had the same name, add this one to it
        parsedBySeq[resKey].atoms.push(newAtom);
    }

}

var parsedArr = Object.keys(parsedBySeq).map(k => parsedBySeq[k]);

console.log(parsedArr);

＆＃13;

.as-console-wrapper { min-height: 100%; }

＆＃13;

在Javascript中将对象添加到对象中

1 个答案: