class TRes

Residue type info

Public Methods

[more] TRes()
[more] TRes(int i_id, string i_name, string i_shortname, char i_code, int i_num_ats, int i_num_tors, int i_num_var_tors)
[more] ~TRes()
[more]void set_id(int i_id)
[more]void set_name(string i_name)
[more]void set_shortname(string i_shortname)
[more]void set_code(char i_code)
[more]void set_num_ats(int i_num_ats)
[more]void set_num_tors(int i_num_tors)
[more]void set_num_var_tors(int i_num_var_tors)
[more]void add_at(TRes_Atom* i_at)
[more]void add_tor(TRes_Tor* i_tor)
[more]void add_at_present(int i_index)
[more]void add_tor_present(int i_index)
[more]int get_id() const
[more]const string& get_name() const
[more]const string& get_shortname() const
[more]char get_code() const
[more]int get_num_ats() const
[more]int get_num_tors() const
[more]int get_tot_num_tors() const
size of tors
[more]int get_num_var_tors() const
[more]const TRes_Atom* get_const_at(int i_index) const
[more]const TRes_Tor* get_const_tor(int i_index) const
[more]TRes_Atom* get_at(int i_index)
[more]TRes_Tor* get_tor(int i_index)
[more]int get_at_present(int i_index) const
[more]int get_tor_present(int i_index) const
[more]bool check_consistency() const

Private Fields

[more]int id
[more]string name
name of residue
[more]string shortname
3 char shortname of residue
[more]char code
1 char code for residue
[more]TRes_Atom* ats[NUM_ATOM_LABELS]
array of maximum 41 atoms
[more]vector<int> ats_present
indicates index of the atoms present in this residue
[more]vector<int> tors_present
indicates the index of the tors present in this residue
[more]int num_ats
number of atoms present in this residue
[more]int num_tors
number of different tors, only used when reading from config file
[more]int num_var_tors
number of variable torsions associated with this res type

Private Members

[more] Note : number of atoms associated with this res type = number of tors, as each atom has an associated tor


Documentation

Residue type info
o TRes()

o TRes(int i_id, string i_name, string i_shortname, char i_code, int i_num_ats, int i_num_tors, int i_num_var_tors)

o ~TRes()

ovoid set_id(int i_id)

ovoid set_name(string i_name)

ovoid set_shortname(string i_shortname)

ovoid set_code(char i_code)

ovoid set_num_ats(int i_num_ats)

ovoid set_num_tors(int i_num_tors)

ovoid set_num_var_tors(int i_num_var_tors)

ovoid add_at(TRes_Atom* i_at)

ovoid add_tor(TRes_Tor* i_tor)

ovoid add_at_present(int i_index)

ovoid add_tor_present(int i_index)

oint get_id() const

oconst string& get_name() const

oconst string& get_shortname() const

ochar get_code() const

oint get_num_ats() const

oint get_num_tors() const

oint get_tot_num_tors() const
size of tors

oint get_num_var_tors() const

oconst TRes_Atom* get_const_at(int i_index) const

oconst TRes_Tor* get_const_tor(int i_index) const

oTRes_Atom* get_at(int i_index)

oTRes_Tor* get_tor(int i_index)

oint get_at_present(int i_index) const

oint get_tor_present(int i_index) const

obool check_consistency() const

oint id

ostring name
name of residue

ostring shortname
3 char shortname of residue

ochar code
1 char code for residue

oTRes_Atom* ats[NUM_ATOM_LABELS]
array of maximum 41 atoms

o Note : number of atoms associated with this res type = number of tors, as each atom has an associated tor
Note : number of atoms associated with this res type = number of tors, as each atom has an associated tor

ovector<int> ats_present
indicates index of the atoms present in this residue

ovector<int> tors_present
indicates the index of the tors present in this residue

oint num_ats
number of atoms present in this residue

oint num_tors
number of different tors, only used when reading from config file

oint num_var_tors
number of variable torsions associated with this res type


This class has no child classes.

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