//public int CompareTo(object obj)
//{
// Peptide pep = (Peptide)obj;
// if (this.Score > pep.Score)
// return 1;
// else if (this.Score < pep.Score)
// return -1;
// return 0;
//}
//获取该肽段中，element_name元素个数
public int Get_Number_ByElementName(string element_name)
{
int element_number = 0;
for (int i = 0; i < this.Sq.Length; ++i)
{
Aa aa = Config_Help.aas[1, this.Sq[i] - 'A'];
for (int j = 0; j < aa.elements.Count; ++j)
{
if (aa.elements[j] == element_name)
{
element_number += aa.numbers[j];
}
}
}
for (int i = 0; i < this.Mods.Count; ++i)
{
Aa[] aas = Config_Help.modStr_elements_hash[this.Mods[i].Mod_name] as Aa[];
Aa aa = aas[0];
for (int j = 0; j < aa.elements.Count; ++j)
{
if (aa.elements[j] == element_name)
{
element_number += aa.numbers[j];
}
}
}
return(element_number);
}
//获取氨基酸aa中元素element_name的个数
private int get_Aa_element_number(int index, string element_name, char aa)
{
Aa one_aa = Config_Help.aas[index, aa - 'A'];
for (int i = 0; i < one_aa.elements.Count; ++i)
{
if (one_aa.elements[i] == element_name)
{
return(one_aa.numbers[i]);
}
}
return(0);
}
public static void ParseElement(Peptide p, int index, int[] element_num, ref int num)
{
//根据肽段来获取CHNOSP,13C,2H,15N,元素的个数
num = super.Length;
for (int i = 0; i < num; ++i)
{
element_num[i] = 0;
}
for (int i = 0; i < p.Sq.Length; ++i)
{
Aa aa = Config_Help.aas[index, p.Sq[i] - 'A'];
for (int j = 0; j < aa.elements.Count; ++j)
{
int index0 = (int)Config_Help.element_index_hash[aa.elements[j]];
if (index0 != -1)
{
element_num[index0] += aa.numbers[j];
}
}
}
//考虑修饰对应的元素个数
for (int i = 0; i < p.Mods.Count; ++i)
{
Aa[] aas = Config_Help.modStr_elements_hash[p.Mods[i].Mod_name] as Aa[];
for (int j = 0; j < aas[0].elements.Count; ++j)
{
int index0 = (int)Config_Help.element_index_hash[aas[0].elements[j]];
if (index0 != -1)
{
if (aas[0].numbers[j] < 0 && element_num[index0] == 0) //处理肽段没有对应的元素，但是修饰需要减元素
{
string noLabelName = aas[0].elements[j].Last() + "";
int index1 = (int)Config_Help.element_index_hash[noLabelName];
if (index1 != -1)
{
element_num[index1] += aas[0].numbers[j];
}
}
else
{
element_num[index0] += aas[0].numbers[j];
}
}
}
}
//增加一个H2O
element_num[(int)Config_Help.element_index_hash["H"]] += 2;
element_num[(int)Config_Help.element_index_hash["O"]] += 1;
}
public static string parse_String_byAa(Aa aa)
{
if (aa == null)
{
return("");
}
string res = "";
for (int i = 0; i < aa.elements.Count; ++i)
{
res += aa.elements[i] + "(";
res += aa.numbers[i] + ")";
}
return(res);
}
public static void ParseElement(Aa aa, int[] element_num, ref int num)
{
num = super.Length;
for (int i = 0; i < num; ++i)
{
element_num[i] = 0;
}
for (int j = 0; j < aa.elements.Count; ++j)
{
int index0 = (int)Config_Help.element_index_hash[aa.elements[j]];
if (index0 != -1)
{
element_num[index0] += aa.numbers[j];
}
}
}
public static void ParseElement(Peptide p, int index, List <int> mod_flag, int[] element_num, ref int num)
{
//根据肽段来获取CHNOSP,13C,2H,15N,元素的个数
num = super.Length;
for (int i = 0; i < num; ++i)
{
element_num[i] = 0;
}
for (int i = 0; i < p.Sq.Length; ++i)
{
Aa aa = Config_Help.aas[index, p.Sq[i] - 'A'];
for (int j = 0; j < aa.elements.Count; ++j)
{
int index0 = (int)Config_Help.element_index_hash[aa.elements[j]];
if (index0 != -1)
{
element_num[index0] += aa.numbers[j];
}
}
}
//考虑修饰对应的元素个数
for (int i = 0; i < p.Mods.Count; ++i)
{
Aa[] aas = Config_Help.modStr_elements_hash[p.Mods[i].Mod_name] as Aa[];
if (aas[mod_flag[i]] == null)
{
mod_flag[i] = 0;
}
for (int j = 0; j < aas[mod_flag[i]].elements.Count; ++j)
{
int index0 = (int)Config_Help.element_index_hash[aas[mod_flag[i]].elements[j]];
if (index0 != -1)
{
element_num[index0] += aas[mod_flag[i]].numbers[j];
}
}
}
//增加一个H2O
element_num[(int)Config_Help.element_index_hash["H"]] += 2;
element_num[(int)Config_Help.element_index_hash["O"]] += 1;
}
// 该氨基酸中元素及对应数目
public static Aa parse_Aa_byString(string elements)
{
string[] element_str = elements.Split(new char[] { '(', ')' }, StringSplitOptions.RemoveEmptyEntries);
string element_name = "";
Aa aa = new Aa();
for (int i = 0; i < element_str.Length; ++i)
{
if (i % 2 == 0)
{
element_name = element_str[i];
}
else
{
int number = int.Parse(element_str[i]);
aa.add(element_name, number);
}
}
return(aa);
}
