C++ (Cpp) POSCAR_Read Examples

Example #1

void check_FindVacX()
{
    int i,j;
    double vac[3][2];
    FILE* pf=NULL;
    POSCAR *pos=NULL;

    POSCAR_Init(pos);
    if ((pf=fopen("data/surface/InSb_VAC10_X","r"))==NULL)
    {
        g_assert(false);     
    }

    POSCAR_Read(pos, pf);

    FindVac(pos, vac);

    for (i=0; i<3; i++)
    {
        if (i!=0)
        {
            for (j=0; j<2; j++)
            {
                g_assert_cmpfloat(vac[i][j],==,0);
            } 
        }
        else
        {
            g_assert_cmpfloat(vac[i][0],==,0.2994904607365295);
            g_assert_cmpfloat(vac[i][1],==,1.0);
        }
    }

Example #2

File: field.c Project: qomo/vaspC

/** \brief 讀取CHGCAR格式
 */
int SCALAR3D_READ( SCALAR3D* sca, POSCAR* pos, FILE* pf)
{
    int i,j,count;
    int NGRID;
    int iline, ret;
    char cdump[POSCAR_COMMENT_LEN];

    if (sca==NULL)
    {
        fprintf(stderr, "SCALAR3D_READ: sca must not be null.");
        exit(1);
    }
    if (pos==NULL)
    {
        fprintf(stderr, "SCALAR3D_READ: pos must not be null.");
        exit(1);
    } 
    if (pf==NULL) 
    {
        fprintf(stderr, "SCALAR3D_READ: pf must not be null.");
        exit(1);
    }

    ret= POSCAR_Read(pos,pf);
    if (ret!=0) return ret;

    for (i=0; i<3; i++)
        for (j=0; j<3; j++)
            sca->axis[i][j]= pos->lat->a[i][j];

    if (pos->elem_num!=NULL)
        iline= pos->natom+8;
    else
        iline= pos->natom+7;

    /*blank line*/
    READLINE(iline, cdump, POSCAR_COMMENT_LEN, pf);

    /*NGX NGY NGZ*/
    READLINE(iline, cdump, POSCAR_COMMENT_LEN, pf);
    ret= sscanf(cdump, "%d %d %d", &sca->ngrid[0], &sca->ngrid[1], &sca->ngrid[2]);
    if (ret!=3)
    {
        fprintf(stderr,"SCALAR3D_READ: Parsing Number of grid failed.\n");
        exit(iline);
    }
    for (i=0; i<3; i++)
    {
        if (sca->ngrid[i]<=0)
        {
            fprintf(stderr,"SCALAR3D_READ: Numbers of grids must be postive.\n");
            exit(iline);
        }
    }

    NGRID= sca->ngrid[0]*sca->ngrid[1]*sca->ngrid[2];

    sca->val= malloc(sizeof(double)*NGRID);
    if (sca->val==NULL)
    {
        fprintf(stderr,"SCALAR3D_READ: Memroy Allocate for scalar field failed.\n");
        exit(1);
    } 

    /*Data*/
    for (count=0; count<NGRID; count++)
    {
        fscanf(pf,"%lf", &(sca->val[count]));
    }

    READLINE(iline, cdump, POSCAR_COMMENT_LEN, pf);

    return 0;
}