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5 #ifndef BALL_FORMAT_HMOFILE_H
6 #define BALL_FORMAT_HMOFILE_H
10 #ifndef BALL_KERNEL_ATOMCONTAINER_H
14 #ifndef BALL_MATHS_SURFACE_H
47 return ((position ==
c.position) && (value ==
c.value));
110 return (charges_.size() > 0);
128 return (comments_.size() > 0);
212 #endif // BALL_FORMAT_HMOFILE_H
HMOFile(const String &filename, File::OpenMode open_mode=std::ios::in)
void readElementData_(Surface &surface)
virtual bool open(const String &name, File::OpenMode open_mode=std::ios::in)
std::vector< HMOCharge > const & getCharges() const
Accessor for the vector of charges, const version.
bool readUntil_(String const &pattern)
virtual ~HMOFile()
Destructor.
bool hasCharges() const
Test for the presence of charges.
HMOFile()
Default constructor.
virtual bool write(Surface const &surface, AtomContainer const &ac)
void writeElements_(Surface const &surface)
void writeNodes_(Surface const &surface)
void writeCharges_(AtomContainer const &ac)
virtual void clear()
Clear method.
BALL_EXTERN_VARIABLE const double c
std::ios::openmode OpenMode
std::vector< String > & getComments()
Accessor for the vector of comments.
std::vector< String > const & getComments() const
Accessor for the vector of comments, const version.
std::vector< String > comments_
BALL_EXPORT bool operator==(const String &s1, const String &s2)
bool hasComments() const
Test for the presence of comments.
virtual bool read(Surface &surface)
std::vector< HMOCharge > & getCharges()
Accessor for the vector of charges.
std::vector< HMOCharge > charges_
void readNodeData_(Surface &surface)
virtual bool write(Surface const &surface)