Skip to content

Commit

Permalink
replace ios.eof() by ios.good() to avoid meeting badbit and failbit i…
Browse files Browse the repository at this point in the history 
…n reading STRU (deepmodeling#3506)
  • Loading branch information
@WHUweiqingzhou
WHUweiqingzhou authored Jan 18, 2024
1 parent 2a92dd8 commit 6fe44ad
Showing 1 changed file with 95 additions and 94 deletions.
189 changes: 95 additions & 94 deletions source/module_cell/read_atoms.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -535,100 +535,101 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
ModuleBase::GlobalFunc::ZEROS(atoms[it].mag,na);
for (int ia = 0;ia < na; ia++)
{
// modify the reading of frozen ions and velocities -- Yuanbo Li 2021/8/20
ifpos >> v.x >> v.y >> v.z;
mv.x = true ;
mv.y = true ;
mv.z = true ;
atoms[it].vel[ia].set(0,0,0);
atoms[it].mag[ia]=magnet.start_magnetization[it];//if this line is used, default startmag_type would be 2
atoms[it].angle1[ia]=0;
atoms[it].angle2[ia]=0;
atoms[it].m_loc_[ia].set(0,0,0);

std::string tmpid;
tmpid = ifpos.get();

if( (int)tmpid[0] < 0 )
{
std::cout << "read_atom_positions, mismatch in atom number for atom type: " << atoms[it].label << std::endl;
exit(1);
}

bool input_vec_mag=false;
bool input_angle_mag=false;
while ( (tmpid != "\n") && (ifpos.eof()==false) && (tmpid !="#") )
{
tmpid = ifpos.get() ;
// old method of reading frozen ions
char tmp = (char)tmpid[0];
if ( tmp >= 48 && tmp <= 57 )
{
mv.x = std::stoi(tmpid);
ifpos >> mv.y >> mv.z ;
}
// new method of reading frozen ions and velocities
if ( tmp >= 'a' && tmp <='z')
{
ifpos.putback(tmp);
ifpos >> tmpid;
}
if ( tmpid == "m" )
{
ifpos >> mv.x >> mv.y >> mv.z ;
}
else if ( tmpid == "v" ||tmpid == "vel" || tmpid == "velocity" )
{
ifpos >> atoms[it].vel[ia].x >> atoms[it].vel[ia].y >> atoms[it].vel[ia].z;
}
else if ( tmpid == "mag" || tmpid == "magmom")
{
set_element_mag_zero = true;
double tmpamg=0;
ifpos >> tmpamg;
tmp=ifpos.get();
while (tmp==' ')
{
tmp=ifpos.get();
}

if((tmp >= 48 && tmp <= 57) or tmp=='-')
{
ifpos.putback(tmp);
ifpos >> atoms[it].m_loc_[ia].y>>atoms[it].m_loc_[ia].z;
atoms[it].m_loc_[ia].x=tmpamg;
atoms[it].mag[ia]=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)+pow(atoms[it].m_loc_[ia].z,2));
input_vec_mag=true;

}
else
{
ifpos.putback(tmp);
atoms[it].mag[ia]=tmpamg;
}

// atoms[it].mag[ia];
}
else if ( tmpid == "angle1")
{
ifpos >> atoms[it].angle1[ia];
atoms[it].angle1[ia]=atoms[it].angle1[ia]/180 *ModuleBase::PI;
input_angle_mag=true;
set_element_mag_zero = true;
}
else if ( tmpid == "angle2")
{
ifpos >> atoms[it].angle2[ia];
atoms[it].angle2[ia]=atoms[it].angle2[ia]/180 *ModuleBase::PI;
input_angle_mag=true;
set_element_mag_zero = true;
}

}
while ( (tmpid != "\n") && (ifpos.eof()==false) )
{
tmpid = ifpos.get();
}
// modify the reading of frozen ions and velocities -- Yuanbo Li 2021/8/20
ifpos >> v.x >> v.y >> v.z;
mv.x = true ;
mv.y = true ;
mv.z = true ;
atoms[it].vel[ia].set(0,0,0);
atoms[it].mag[ia]=magnet.start_magnetization[it];//if this line is used, default startmag_type would be 2
atoms[it].angle1[ia]=0;
atoms[it].angle2[ia]=0;
atoms[it].m_loc_[ia].set(0,0,0);

std::string tmpid;
tmpid = ifpos.get();

if( (int)tmpid[0] < 0 )
{
std::cout << "read_atom_positions, mismatch in atom number for atom type: " << atoms[it].label << std::endl;
exit(1);
}

bool input_vec_mag=false;
bool input_angle_mag=false;
// read if catch goodbit before "\n" and "#"
while ( (tmpid != "\n") && (ifpos.good()) && (tmpid !="#") )
{
tmpid = ifpos.get() ;
// old method of reading frozen ions
char tmp = (char)tmpid[0];
if ( tmp >= 48 && tmp <= 57 )
{
mv.x = std::stoi(tmpid);
ifpos >> mv.y >> mv.z ;
}
// new method of reading frozen ions and velocities
if ( tmp >= 'a' && tmp <='z')
{
ifpos.putback(tmp);
ifpos >> tmpid;
}
if ( tmpid == "m" )
{
ifpos >> mv.x >> mv.y >> mv.z ;
}
else if ( tmpid == "v" ||tmpid == "vel" || tmpid == "velocity" )
{
ifpos >> atoms[it].vel[ia].x >> atoms[it].vel[ia].y >> atoms[it].vel[ia].z;
}
else if ( tmpid == "mag" || tmpid == "magmom")
{
set_element_mag_zero = true;
double tmpamg=0;
ifpos >> tmpamg;
tmp=ifpos.get();
while (tmp==' ')
{
tmp=ifpos.get();
}

if((tmp >= 48 && tmp <= 57) or tmp=='-')
{
ifpos.putback(tmp);
ifpos >> atoms[it].m_loc_[ia].y>>atoms[it].m_loc_[ia].z;
atoms[it].m_loc_[ia].x=tmpamg;
atoms[it].mag[ia]=sqrt(pow(atoms[it].m_loc_[ia].x,2)+pow(atoms[it].m_loc_[ia].y,2)+pow(atoms[it].m_loc_[ia].z,2));
input_vec_mag=true;

}
else
{
ifpos.putback(tmp);
atoms[it].mag[ia]=tmpamg;
}

// atoms[it].mag[ia];
}
else if ( tmpid == "angle1")
{
ifpos >> atoms[it].angle1[ia];
atoms[it].angle1[ia]=atoms[it].angle1[ia]/180 *ModuleBase::PI;
input_angle_mag=true;
set_element_mag_zero = true;
}
else if ( tmpid == "angle2")
{
ifpos >> atoms[it].angle2[ia];
atoms[it].angle2[ia]=atoms[it].angle2[ia]/180 *ModuleBase::PI;
input_angle_mag=true;
set_element_mag_zero = true;
}
}
// move to next line
while ( (tmpid != "\n") && (ifpos.good()) )
{
tmpid = ifpos.get();
}
std::string mags;
//cout<<"mag"<<atoms[it].mag[ia]<<"angle1"<<atoms[it].angle1[ia]<<"angle2"<<atoms[it].angle2[ia]<<'\n';

Expand Down

0 comments on commit 6fe44ad

Please sign in to comment.