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_yixiao

Ìú³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿½¨Á¢ÌåÐľ§°û½á¹¹´úÂ룬ÔËÐв»³ö½á¹û£¡ ÒÑÓÐ2È˲ÎÓë

ÓÃVC++6.0±àµÄÒ»¸ö½¨Á¢ÌåÐÄÁ¢·½¾§°û½á¹¹µÄ´úÂ룬±àÒë³É¹¦ÁË£¬µ«ÊÇÔËÐв»³ö½á¹û£¬ÕÒ²»µ½´íÎóËùÔÚ£¬Çë¸ßÊÖ°ïæһϰ¡£¡Ê®·Ö¸Ðл£¡


void CBCC_CrystalDlg::OnCalculate()
{
        // TODO: Add your control notification handler code here

        FILE * fileFe_xyz = fopen("Fe_xyz.txt", "w+";
        fprintf(fileFe_xyz, "i  xbas  ybas  zbas\n";


       
        a=2.8664;  //FeµÄ¾§¸ñ³£Êý

        xunit[0]=0.0;  //ÒÔÏÂΪµ¥°ûÔ­×Ó×ø±ê
        yunit[0]=0.0;
        zunit[0]=0.0;
        xunit[1]=0.50;
        yunit[1]=0.50;
        zunit[1]=0.50;  

        ncellx=M;   //ncellx,ncelly,ncellzÊÇÔÚxyz·½ÏòµÄÖØ¸´´ÎÊý£¬ÆäÖÐMÈÎÒâÕûÊý        ncelly=M;
        ncellz=M;

        iatoms=0;
        natoms=2*ncellx*ncelly*ncellz;

        for(int i=0;i         {
           xbas=0;
               ybas=0;
           zbas=0;
        }


        for(ix=1;i<=ncellx;ix++)
        {
           for(iy=1;iy<=ncelly;iy++)
           {
              for(iz=1;iz<=ncellz;iz++)
              {
                 for(ibas=0;ibas<2;ibas++)
                 {
                xbas[iatoms]=(float(ix-1)+xunit[ibas])*a;
                ybas[iatoms]=(float(iy-1)+yunit[ibas])*a;
                zbas[iatoms]=(float(iz-1)+zunit[ibas])*a;
                iatoms=iatoms+1;
                 }
              }
           }
        }

       
        for(i=0;i         {
fprintf(fileFe_xyz, "%6d    %10.5f    %10.5f    %10.5f\n", i,xbas,ybas,zbas);

        }

        fclose(fileFe_xyz);

       
}



ÕâÊÇÍ·ÎļþÖж¨ÒåµÄ±äÁ¿¼°º¯Êý£º

#define M 5
public:
        int i;
        int ix;
        int iy;
        int iz;
        int ncellx;
        int ncelly;
        int ncellz;
        int iatoms;
        int natoms;
        int ibas;
        double xunit[2];
        double yunit[2];
        double zunit[2];
        double a;
        double xbas[4000];
        double ybas[4000];
        double zbas[4000];


        void OnCalculate();

[ Last edited by _yixiao on 2010-6-3 at 20:01 ]
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