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Fix: avoid infinite loop when meeting badbit or failbit in reading STRU #3506

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Merged
dyzheng merged 2 commits into from
Jan 18, 2024
Merged

Fix: avoid infinite loop when meeting badbit or failbit in reading STRU #3506

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a96b2ae
replace ios.eof() by ios.good() to avoid meeting badbit and failbit i…
WHUweiqingzhou Jan 17, 2024
656950d
Merge branch 'develop' into read_atom
WHUweiqingzhou Jan 17, 2024
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189 changes: 95 additions & 94 deletions source/module_cell/read_atoms.cpp
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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';

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