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Python: Added Omega torsion angles #554

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Python: Added Omega torsion angles #554

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15 changes: 15 additions & 0 deletions include/BALL/STRUCTURE/residueRotamerSet.h
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Original file line number Diff line number Diff line change
Expand Up @@ -205,6 +205,15 @@ namespace BALL

///
void setTorsionPsi(const Angle& psi);

///
bool hasTorsionOmega() const;

///
Angle getTorsionOmega() const;

///
void setTorsionOmega(const Angle& psi);
//@}

/** @name Rotamer Assignment
Expand Down Expand Up @@ -297,11 +306,17 @@ namespace BALL
/// true if this residue rotamer set is backbone dependent
bool has_torsion_psi_;

/// true if this residue rotamer set is backbone dependent
bool has_torsion_omega_;

/// The torsion phi
Angle phi_;

/// The torsion psi
Angle psi_;

/// The torsion omega
Angle omega_;
};

} // namespace BALL
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4 changes: 2 additions & 2 deletions source/KERNEL/residue.C
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Expand Up @@ -243,8 +243,8 @@ namespace BALL
{
return false;
}
// the torsion angle phi is not defined for
// the N-terminus
// the torsion angle omega is not defined for
// the C-terminus
return !isCTerminal() && hasProperty(PROPERTY__AMINO_ACID);
}

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2 changes: 2 additions & 0 deletions source/PYTHON/EXTENSIONS/BALL/residue.sip
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Expand Up @@ -46,6 +46,8 @@ class Residue
Angle getTorsionPhi() const;
bool hasTorsionPsi() const;
Angle getTorsionPsi() const;
bool hasTorsionOmega() const;
Angle getTorsionOmega() const;

Protein* getProtein();
// const Protein* getProtein() const;
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3 changes: 3 additions & 0 deletions source/PYTHON/EXTENSIONS/BALL/residueRotamerSet.sip
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Expand Up @@ -48,6 +48,9 @@ class ResidueRotamerSet
bool hasTorsionPsi() const;
Angle getTorsionPsi() const;
void setTorsionPsi(const Angle& psi);
bool hasTorsionOmega() const;
Angle getTorsionOmega() const;
void setTorsionOmega(const Angle& omega);
bool setTemplateResidue(const Residue& residue, Size number_of_torsions);
bool setRotamer(Residue& residue, const Rotamer& rotamer);
Rotamer getRotamer(const Residue& residue) const;
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30 changes: 27 additions & 3 deletions source/STRUCTURE/residueRotamerSet.C
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Expand Up @@ -53,8 +53,10 @@ namespace BALL
number_of_torsions_(0),
has_torsion_phi_(false),
has_torsion_psi_(false),
has_torsion_omega_(false),
phi_(0),
psi_(0)
psi_(0),
omega_(0)
{
}

Expand All @@ -70,8 +72,10 @@ namespace BALL
number_of_torsions_(number_of_torsions),
has_torsion_phi_(false),
has_torsion_psi_(false),
has_torsion_omega_(false),
phi_(0),
psi_(0)
psi_(0),
omega_(0)

{
setTemplateResidue(residue, number_of_torsions);
Expand Down Expand Up @@ -261,8 +265,10 @@ namespace BALL
original_coordinates_(rhs.original_coordinates_),
has_torsion_phi_(rhs.has_torsion_phi_),
has_torsion_psi_(rhs.has_torsion_psi_),
has_torsion_omega_(rhs.has_torsion_omega_),
phi_(rhs.phi_),
psi_(rhs.psi_)
psi_(rhs.psi_),
omega_(rhs.omega_)
{
}

Expand All @@ -285,8 +291,10 @@ namespace BALL
original_coordinates_ = rhs.original_coordinates_;
has_torsion_phi_ = rhs.has_torsion_phi_;
has_torsion_psi_ = rhs.has_torsion_psi_;
has_torsion_omega_ = rhs.has_torsion_omega_;
phi_ = rhs.phi_;
psi_ = rhs.psi_;
omega_ = rhs.omega_;
}

return (*this);
Expand Down Expand Up @@ -811,6 +819,22 @@ namespace BALL
has_torsion_psi_ = true;
}

bool ResidueRotamerSet::hasTorsionOmega() const
{
return has_torsion_omega_;
}

Angle ResidueRotamerSet::getTorsionOmega() const
{
return omega_;
}

void ResidueRotamerSet::setTorsionOmega(const Angle& angle)
{
omega_ = angle;
has_torsion_omega_ = true;
}

void ResidueRotamerSet::sort()
{
std::sort(rotamers_.begin(), rotamers_.end(), RotamerProbabilityGreaterThan_());
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