521 lines
15 KiB
C++
521 lines
15 KiB
C++
/***********************************************************************
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*
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* This is Isotope.h, To extract the isotope mass from massXX.txt
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*
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*-------------------------------------------------------
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* created by Ryan (Tsz Leung) Tang, Nov-18, 2018
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* email: goluckyryan@gmail.com
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* ********************************************************************/
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#ifndef ISOTOPE_H
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#define ISOTOPE_H
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#include <iostream>
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#include <fstream>
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#include <sstream>
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#include <string>
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#include <stdio.h>
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#include <stdlib.h>
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#include "constant.h" // amu
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#include <stdlib.h> //atoi
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#include <algorithm>
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std::string massData="../Cleopatra/mass20.txt";
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// about the mass**.txt
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// Mass Excess = (ATOMIC MASS - A)*amu | e.g. n : (1.088664.91585E-6-1)*amu
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// mass excess uncertaintly
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// BEA = (Z*M(1H) + N*M(1n) - Me(A,Z))/A , Me is the mass with electrons
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// BEA = (Z*mp + N*mn - M(A,Z))/A , M is the mass without electrons
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class Isotope {
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public:
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int A, Z;
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double Mass, MassError, BEA;
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std::string Name, Symbol;
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std::string dataSource;
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Isotope(){dataSource = massData;};
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Isotope(int a, int z){ dataSource = massData; SetIso(a,z); };
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Isotope(std::string name){ dataSource = massData; SetIsoByName(name); };
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void SetMassTablePath(std::string path){ dataSource = path;}
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void SetIso(int a, int z);
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void SetIsoByName(std::string name);
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double CalSp(int Np, int Nn); // this for the Np-proton, Nn-neutron removal
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double CalSp2(int a, int z); // this is for (a,z) nucleus removal
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double CalBeta(double T){
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double Etot = Mass + T;
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double gamma = 1 + T/Mass;
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double beta = sqrt(1 - 1 / gamma / gamma ) ;
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return beta;
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}
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void Print();
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void ListShell();
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private:
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void FindMassByAZ(int a, int z); // give mass, massError, BEA, Name, Symbol;
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void FindMassByName(std::string name); // give Z, mass, massError, BEA;
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int TwoJ(int nShell);
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std::string Orbital(int nShell);
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int magic(int i){
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switch (i){
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case 0: return 2; break;
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case 1: return 8; break;
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case 2: return 20; break;
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case 3: return 28; break;
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case 4: return 40; break;
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case 5: return 50; break;
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case 6: return 82; break;
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case 7: return 128; break;
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}
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return 0;
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}
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int magicShellID(int i){
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switch (i){
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case 0: return 0; break;
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case 1: return 2; break;
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case 2: return 5; break;
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case 3: return 6; break;
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case 4: return 9; break;
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case 5: return 10; break;
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case 6: return 15; break;
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case 7: return 21; break;
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}
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return 0;
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}
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int fileStartLine;
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int fileEndLine;
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int lineMass050_099;
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int lineMass100_149;
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int lineMass150_199;
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int lineMass200;
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void setFileLines(){
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fileStartLine = 37;
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fileEndLine = 3594;
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lineMass050_099 = 466;
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lineMass100_149 = 1160;
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lineMass150_199 = 1994;
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lineMass200 = 2774;
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}
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bool isFindOnce;
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};
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void Isotope::SetIso(int a, int z){
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this->A = a;
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this->Z = z;
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FindMassByAZ(a,z);
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}
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void Isotope::SetIsoByName(std::string name){
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FindMassByName(name);
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}
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void Isotope::FindMassByAZ(int A, int Z){
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std::string line;
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int lineNum=0;
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int list_A, list_Z;
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std::ifstream myfile;
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int flag=0;
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setFileLines();
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int numLineStart = fileStartLine;
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int numLineEnd = fileEndLine;
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if ( A >= 50 && A < 100) numLineStart = lineMass050_099;
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if ( A >=100 && A < 150) numLineStart = lineMass100_149;
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if ( A >=150 && A < 200) numLineStart = lineMass150_199;
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if ( A >=200 ) numLineStart = lineMass200;
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myfile.open(dataSource.c_str());
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if (myfile.is_open()) {
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while (/*! myfile.eof() &&*/ flag == 0 && lineNum <numLineEnd){
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lineNum ++ ;
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//printf("%3d ",lineNum);
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getline (myfile,line);
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if (lineNum >= numLineStart ){
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list_Z = atoi((line.substr(10,5)).c_str());
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list_A = atoi((line.substr(15,5)).c_str());
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if ( A == list_A && Z == list_Z) {
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this->BEA = atof((line.substr(54,11)).c_str());
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this->Mass = list_Z*mp + (list_A-list_Z)*mn - this->BEA/1000*list_A;
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this->MassError = atof((line.substr(65,7)).c_str());
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std::string str = line.substr(20,2);
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str.erase(remove(str.begin(), str.end(), ' '), str.end());
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this->Symbol = str;
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std::ostringstream ss;
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ss << A << this->Symbol;
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this->Name = ss.str();
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flag = 1;
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}else if ( list_A > A) {
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this->BEA = -404;
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this->Mass = -404;
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this->MassError = -404;
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this->Symbol = "non";
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this->Name = "non";
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break;
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}
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}
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}
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if( this->Name == "1H" ) this->Name = "p";
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if( this->Name == "2H" ) this->Name = "d";
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if( this->Name == "3H" ) this->Name = "t";
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if( this->Name == "4He" ) this->Name = "a";
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myfile.close();
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}else {
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printf("Unable to open %s\n", dataSource.c_str());
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}
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}
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void Isotope::FindMassByName(std::string name){
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// done seperate the Mass number and the name
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if( name == "n" ) {
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this->Name = "1n";
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this->BEA = 0;
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this->Mass = mn;
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this->MassError = 0;
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this->Name = "n";
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this->A = 1;
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this->Z = 0;
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return;
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}
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if( name == "p" ) name = "1H";
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if( name == "d" ) name = "2H";
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if( name == "t" ) name = "3H";
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if( name == "a" ) name = "4He";
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std::string temp = name;
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int lastDigit = 0;
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for(int i=0; temp[i]; i++){
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if(temp[i] == '0') lastDigit = i;
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if(temp[i] == '1') lastDigit = i;
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if(temp[i] == '2') lastDigit = i;
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if(temp[i] == '3') lastDigit = i;
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if(temp[i] == '4') lastDigit = i;
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if(temp[i] == '5') lastDigit = i;
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if(temp[i] == '6') lastDigit = i;
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if(temp[i] == '7') lastDigit = i;
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if(temp[i] == '8') lastDigit = i;
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if(temp[i] == '9') lastDigit = i;
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}
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this->Symbol = temp.erase(0, lastDigit +1);
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//check is Symbol is 2 charaters, if not, add " " at the end
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if( this->Symbol.length() == 1 ){
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this->Symbol = this->Symbol + " ";
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}
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temp = name;
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int len = temp.length();
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temp = temp.erase(lastDigit+1, len);
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this->A = atoi(temp.c_str());
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//printf(" Symbol = |%s| , Mass = %d\n", this->Symbol.c_str(), this->A);
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// find the nucleus in the data
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std::string line;
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int lineNum=0;
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int list_A;
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std::string list_symbol;
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std::ifstream myfile;
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int flag=0;
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setFileLines();
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int numLineStart = fileStartLine;
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int numLineEnd = fileEndLine;
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if ( A >= 50 && A < 100) numLineStart = lineMass050_099;
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if ( A >=100 && A < 150) numLineStart = lineMass100_149;
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if ( A >=150 && A < 200) numLineStart = lineMass150_199;
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if ( A >=200 ) numLineStart = lineMass200;
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myfile.open(dataSource.c_str());
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if (myfile.is_open()) {
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while (/*! myfile.eof() &&*/ flag == 0 && lineNum <numLineEnd){
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lineNum ++ ;
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//printf("%3d ",lineNum);
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getline (myfile,line);
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if (lineNum >= numLineStart ){
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list_symbol = line.substr(20,2);
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list_A = atoi((line.substr(15,5)).c_str());
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//printf(" A = %d, Sym = |%s| \n", list_A, list_symbol.c_str());
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if ( this->A == list_A && this->Symbol == list_symbol) {
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this->Z = atoi((line.substr(10,5)).c_str());
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this->BEA = atof((line.substr(54,11)).c_str());
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this->Mass = this->Z*mp + (list_A-this->Z)*mn - this->BEA/1000*list_A;
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this->MassError = atof((line.substr(65,7)).c_str());
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std::string str = line.substr(20,2);
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str.erase(remove(str.begin(), str.end(), ' '), str.end());
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this->Symbol = str;
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std::ostringstream ss;
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ss << this->A << this->Symbol;
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this->Name = ss.str();
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flag = 1;
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}else if ( list_A > this->A) {
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this->BEA = -404;
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this->Mass = -404;
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this->MassError = -404;
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this->Symbol = "non";
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this->Name = "non";
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break;
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}
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}
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}
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myfile.close();
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}else {
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printf("Unable to open %s\n", dataSource.c_str());
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}
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}
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double Isotope::CalSp(int Np, int Nn){
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Isotope nucleusD(A - Np - Nn, Z - Np);
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if( nucleusD.Mass != -404){
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return nucleusD.Mass + Nn*mn + Np*mp - this->Mass;
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}else{
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return -404;
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}
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}
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double Isotope::CalSp2(int a, int z){
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Isotope nucleusD(A - a , Z - z);
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Isotope nucleusS(a,z);
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if( nucleusD.Mass != -404 && nucleusS.Mass != -404){
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return nucleusD.Mass + nucleusS.Mass - this->Mass;
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}else{
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return -404;
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}
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}
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int Isotope::TwoJ(int nShell){
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switch(nShell){
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case 0: return 1; break; // 0s1/2
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case 1: return 3; break; // 0p3/2
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case 2: return 1; break; // 0p1/2 -- 8
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case 3: return 5; break; // 0d5/2
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case 4: return 1; break; // 1s1/2
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case 5: return 3; break; // 0d3/2 -- 20
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case 6: return 7; break; // 0f7/2 -- 28
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case 7: return 3; break; // 1p3/2
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case 8: return 1; break; // 1p1/2
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case 9: return 5; break; // 0f5/2 -- 40
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case 10: return 9; break; // 0g9/2 -- 50
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case 11: return 7; break; // 0g7/2
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case 12: return 5; break; // 1d5/2
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case 13: return 11; break; // 0h11/2
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case 14: return 3; break; // 1d3/2
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case 15: return 1; break; // 2s1/2 -- 82
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case 16: return 9; break; // 0h9/2
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case 17: return 7; break; // 1f7/2
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case 18: return 13; break; // 0i13/2
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case 19: return 3; break; // 2p3/2
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case 20: return 5; break; // 1f5/2
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case 21: return 1; break; // 1p1/2 -- 126
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case 22: return 9; break; // 1g9/2
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case 23: return 11; break; // 0i11/2
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case 24: return 15; break; // 0j15/2
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case 25: return 5; break; // 2d5/2
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case 26: return 1; break; // 3s1/2
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case 27: return 3; break; // 2d3/2
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case 28: return 7; break; // 1g7/2
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}
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return 0;
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}
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std::string Isotope::Orbital(int nShell){
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switch(nShell){
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case 0: return "0s1 "; break; //
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case 1: return "0p3 "; break; //
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case 2: return "0p1 "; break; //-- 8
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case 3: return "0d5 "; break; //
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case 4: return "1s1 "; break; //
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case 5: return "0d3 "; break; //-- 20
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case 6: return "0f7 "; break; //-- 28
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case 7: return "1p3 "; break; //
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case 8: return "1p1 "; break; //
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case 9: return "0f5 "; break; //-- 40
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case 10: return "0g9 "; break; //-- 50
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case 11: return "0g7 "; break; //
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case 12: return "1d5 "; break; //
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case 13: return "0h11"; break; //
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case 14: return "1d3 "; break; //
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case 15: return "2s1 "; break; //-- 82
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case 16: return "0h9 "; break; //
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case 17: return "1f7 "; break; //
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case 18: return "0i13"; break; //
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case 19: return "2p3 "; break; //
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case 20: return "1f5 "; break; //
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case 21: return "1p1 "; break; //-- 126
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case 22: return "1g9 "; break; //
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case 23: return "0i11"; break; //
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case 24: return "0j15"; break; //
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case 25: return "2d5 "; break; //
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case 26: return "3s1 "; break; //
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case 27: return "2d3 "; break; //
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case 28: return "1g7 "; break; //
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}
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return "nan";
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}
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void Isotope::ListShell(){
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if( Mass < 0 ) return;
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int n = A-Z;
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int p = Z;
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int k = std::min(n,p);
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int nMagic = 0;
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for( int i = 0; i < 7; i++){
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if( magic(i) < k && k <= magic(i+1) ){
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nMagic = i;
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break;
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}
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}
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int coreShell = magicShellID(nMagic-1);
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int coreZ1 = magic(nMagic-1);
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int coreZ2 = magic(nMagic);
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Isotope core1( 2*coreZ1, coreZ1);
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Isotope core2( 2*coreZ2, coreZ2);
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printf("------------------ Core:%3s, inner Core:%3s \n", (core2.Name).c_str(), (core1.Name).c_str());
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printf(" || ");
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int t = std::max(n,p);
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int nShell = 0;
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do{
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int occ = TwoJ(nShell)+1;
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if( nShell > coreShell) {
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printf("%4s", Orbital(nShell).c_str());
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if( nShell == 0 || nShell == 2 || nShell == 5 || nShell ==6 || nShell == 9 || nShell == 10 || nShell == 15 || nShell == 21){
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printf("|");
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}else{
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printf(",");
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}
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}
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t = t - occ;
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nShell++;
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}while( t > 0 && nShell < 29);
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for( int i = 1; i <= 6; i++){
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if (nShell < 28) {
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printf("%4s,", Orbital(nShell).c_str());
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}else if( nShell == 28 ) {
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printf("%4s", Orbital(nShell).c_str());
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}
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nShell ++;
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}
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if (nShell < 29) printf("%4s", Orbital(nShell).c_str());
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printf("\n");
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printf(" Z = %3d || ", p);
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nShell = 0;
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do{
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int occ = TwoJ(nShell)+1;
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if( nShell > coreShell ){
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if( p > occ ) {
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printf("%-4d", occ);
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if( nShell == 0 || nShell == 2 || nShell == 5 || nShell ==6 || nShell == 9 || nShell == 10 || nShell == 15 || nShell == 21){
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printf("|");
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}else{
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printf(",");
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}
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}else{
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printf("%-4d", p);
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}
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}
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p = p - occ;
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nShell++;
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}while( p > 0 && nShell < 29);
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printf("\n");
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printf(" N = %3d || ", n);
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nShell = 0;
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do{
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int occ = TwoJ(nShell)+1;
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if ( nShell > coreShell ){
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if( n > occ ) {
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printf("%-4d", occ);
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if( nShell == 0 || nShell == 2 || nShell == 5 || nShell ==6 || nShell == 9 || nShell == 10 || nShell == 15 || nShell == 21){
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printf("|");
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}else{
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printf(",");
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}
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}else{
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printf("%-4d", n);
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}
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}
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n = n - occ;
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nShell++;
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}while( n > 0 && nShell < 29);
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printf("\n");
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printf("------------------ \n");
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}
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void Isotope::Print(){
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if (Mass > 0){
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printf(" using mass data : %s \n", dataSource.c_str());
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printf(" mass of \e[47m\e[31m%s\e[m nucleus (Z,A)=(%3d,%3d) is \e[47m\e[31m%12.5f\e[m MeV, BE/A=%7.5f MeV\n", Name.c_str(), Z, A, Mass, BEA/1000.);
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printf(" total BE : %12.5f MeV\n",BEA*A/1000.);
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printf(" mass in amu : %12.5f u\n",Mass/amu);
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printf(" mass excess : %12.5f MeV\n", Mass + Z*0.510998950 - A*amu);
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printf("-------------- Seperation energy \n");
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printf(" S1p: %8.4f| S1n: %8.4f| S(2H ): %8.4f| S1p1n : %8.4f\n", CalSp(1, 0), CalSp(0, 1), CalSp2(2, 1), CalSp(1, 1));
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printf(" S2p: %8.4f| S2n: %8.4f| S(3He): %8.4f| S(3H) : %8.4f\n", CalSp(2, 0), CalSp(0, 2), CalSp2(3, 2), CalSp2(3, 1));
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printf(" S3p: %8.4f| S3n: %8.4f| S(4He): %8.4f|\n", CalSp(3, 0), CalSp(0, 3), CalSp2(4, 2));
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printf(" S4p: %8.4f| S4n: %8.4f| \n", CalSp(4, 0), CalSp(0, 4));
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}else{
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printf("Error %6.0f, no nucleus with (Z,A) = (%3d,%3d). \n", Mass, Z, A);
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}
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}
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#endif
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