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[资源] 【分享】自已写的洛仑兹展宽的程序。可以从能级得到ＤＯＳ，及做ＩＲ等

/*###############################################################################################################
#
# This program is written for Lorentz boarding by Jianfeng Jia( ShanXi Normail University) . It can
# be used for Freq. NMR. DOS and so on.
# Using it by:       Loz inputfile outputfile delta steplength
# Parameter:       inputfile give the isolated input data want to boarding line by line for
#                   　　 For example:
#                            12.1
#                            13.5
#                            4.
#                            ........
#                   outputfile is the result give in X and Y sets, It can be imported to
#                   Orign to give a plot.
#             delta is a boarding parameter for Lorentz.
#                   steplength is the step length of X in output file.
#################################################################################################################*/
#include
#include
#include
#include
#include
#include
#include
#define PI 3.14159265
using namespace std;
main(int argc, char * argv[])
{    if(argc!=5)
{ cout<<"You must and only can provide two file. and then a delta and a steplength"< exit (1);
}
ifstream inf(argv[1]);
if(inf==NULL)
{cout<<"Can not open file: "< exit(1);
}
vector inputed_xvalues;
string s_x;
double halfwidth=atof(argv[3]);
while(!inf.eof())
{
inf>>s_x;
if(!s_x.empty()) inputed_xvalues.push_back(atof(s_x.c_str()));
}
sort(inputed_xvalues.begin(),inputed_xvalues.end());
double max_X=*max_element(inputed_xvalues.begin(),inputed_xvalues.end())+10*halfwidth;
double min_X=*min_element(inputed_xvalues.begin(),inputed_xvalues.end())-10*halfwidth;
map output_XX_YY;
double xx=min_X;
double step=atof(argv[4]);
while(xx {
double yy=0;
vector::iterator iter;
for(iter=inputed_xvalues.begin();iter!=inputed_xvalues.end();iter++)
yy=yy+(halfwidth/PI)/((xx-*iter)*(xx-*iter)+halfwidth*halfwidth);
output_XX_YY.insert(map::value_type(xx,yy));
xx+=step;
}
ofstream of(argv[2]);
map::iterator m_iter;
for(m_iter=output_XX_YY.begin();m_iter!=output_XX_YY.end(); m_iter++)
{
of<first<<"\t"<second< }
}

[ Last edited by zeoliters on 2009-6-13 at 15:37 ]

24小时热门版块排行榜

[资源] 【分享】自已写的洛仑兹展宽的程序。可以从能级得到ＤＯＳ，及做ＩＲ等

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