ANALYSIS

Classes
struct	statsarray
struct	meanvar
struct	autocorr
Functions
dockinfo *	load_dlg_mol (fileset F, types *T)
void	load_atypes (fileset FT, types *T)
void	findAD3Energies (fileset F, dockinfo *D, int di)
void	findAD4Energies (fileset F, dockinfo *D, int di)
void	set_residue_COM (residue *r, atype *ATYPE, int xs)
void	set_molecule_COM (molecule *m, atype *ATYPE, int xs)
void	set_assembly_molecule_COM (assembly *a, atype *ATYPE, int xs)
void	set_ensemble_COM (ensemble *e, atype *ATYPE, int xs)
coord_3D	get_residue_COM (residue *r, atype *ATYPE, int xs)
coord_3D	get_molecule_COM (molecule *m, atype *ATYPE, int xs)
coord_3D	get_assembly_molecule_COM (assembly *a, atype *ATYPE, int xs)
coord_3D	get_ensemble_COM (ensemble *e, atype *ATYPE, int xs)
double	get_alt_rms_res (residue *r, int xs, int xt)
double	get_alt_rms_mol (molecule *m, int xs, int xt)
void	find_vdw_clashes_pairwize_between_Assemblies (assembly *A, int xsA, assembly *B, int xsB)
meanvar	get_meanvar_array (statsarray S)
meanvar	zero_meanvar ()
statsarray	zero_statsarray ()
statsarray	init_statsarray ()
autocorr	zero_autocorr ()
autocorr	init_autocorr ()
autocorr	get_autocorr_est_array (statsarray S, meanvar M)

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Function Documentation

void find_vdw_clashes_pairwize_between_Assemblies	(	assembly *	A,
		int	xsA,
		assembly *	B,
		int	xsB
	)

Definition at line 17 of file find_vdw_clashes_pairwize_between_Assemblies.c.

References PI.

void findAD3Energies	(	fileset	F,
		dockinfo *	D,
		int	di
	)

Definition at line 319 of file load_dlg_mol.c.

References fileset::F, and line.

Referenced by load_dlg_mol().

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void findAD4Energies	(	fileset	F,
		dockinfo *	D,
		int	di
	)

Definition at line 352 of file load_dlg_mol.c.

References fileset::F, and line.

Referenced by load_dlg_mol().

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double get_alt_rms_mol	(	molecule *	m,
		int	xs,
		int	xt
	)

Definition at line 38 of file get_rms_alt_X.c.

References coord_3D::i, coord_3D::j, coord_3D::k, mywhine(), residue::na, molecule::nr, molecule::r, and subtract_coord().

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double get_alt_rms_res	(	residue *	r,
		int	xs,
		int	xt
	)

Definition at line 21 of file get_rms_alt_X.c.

References coord_3D::i, coord_3D::j, coord_3D::k, mywhine(), residue::na, and subtract_coord().

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coord_3D get_assembly_molecule_COM	(	assembly *	a,
		atype *	ATYPE,
		int	xs
	)

Definition at line 126 of file get_COM.c.

References residue::a, coord_3D::i, coord_3D::j, coord_3D::k, atype::m, atom::m, assembly::m, assembly::mass, mywhine(), residue::na, assembly::nm, molecule::nr, molecule::r, atom::t, atom::x, and atom::xa.

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autocorr get_autocorr_est_array	(	statsarray	S,
		meanvar	M
	)

Definition at line 8 of file get_autocorr_est_array.c.

References autocorr::a, statsarray::d, autocorr::k, meanvar::m, statsarray::n, meanvar::n, and meanvar::v.

coord_3D get_ensemble_COM	(	ensemble *	e,
		atype *	ATYPE,
		int	xs
	)

Definition at line 204 of file get_COM.c.

References residue::a, coord_3D::i, coord_3D::j, coord_3D::k, atype::m, atom::m, ensemble::m, ensemble::mass, mywhine(), residue::na, ensemble::nm, molecule::nr, molecule::r, atom::t, atom::x, and atom::xa.

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meanvar get_meanvar_array

(

statsarray

S

)

Definition at line 9 of file get_meanvar_array.c.

References statsarray::d, meanvar::m, mywhine(), statsarray::n, meanvar::n, meanvar::s, statsarray::t, meanvar::t, meanvar::v, and zero_meanvar().

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coord_3D get_molecule_COM	(	molecule *	m,
		atype *	ATYPE,
		int	xs
	)

Definition at line 64 of file get_COM.c.

References residue::a, coord_3D::i, coord_3D::j, coord_3D::k, atype::m, atom::m, molecule::m, mywhine(), residue::na, molecule::nr, molecule::r, atom::t, atom::x, and atom::xa.

Referenced by get_molecule_point_charge_dipole().

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coord_3D get_residue_COM	(	residue *	r,
		atype *	ATYPE,
		int	xs
	)

Definition at line 12 of file get_COM.c.

References residue::a, coord_3D::i, coord_3D::j, coord_3D::k, atype::m, atom::m, residue::m, mywhine(), residue::na, atom::t, atom::x, and atom::xa.

Referenced by set_residue_COM().

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autocorr init_autocorr

(

)

Definition at line 37 of file zero_stat.c.

References autocorr::a, and autocorr::k.

statsarray init_statsarray

(

)

Definition at line 24 of file zero_stat.c.

References statsarray::d, statsarray::n, and statsarray::t.

void load_atypes	(	fileset	FT,
		types *	T
	)

Definition at line 15 of file load_atypes.c.

References types::a, atype::bo, atype::desc, fileset::F, line, myfopen(), mywhine(), fileset::N, atype::N, types::na, atype::nb, atype::NT, and read_eek().

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dockinfo* load_dlg_mol	(	fileset	F,
		types *	T
	)

Add BOX information to the molecule structure.

Definition at line 16 of file load_dlg_mol.c.

References types::a, residue::a, molecule::BOX, boxinfo::C, boxinfo::CD, dockinfo::clusterRank, residue::COM, molecule::COM, coord_nD::D, deallocateMolecule(), dockinfo::DOCK_PROGRAM, dXprint_molecule(), dockinfo::eFEB, dockinfo::eKi, fileset::F, dockinfo::fDE, dockinfo::fIE, dockinfo::fIEL, findAD3Energies(), findAD4Energies(), boxinfo::GTYPE, coord_3D::i, dockinfo::i, isolateDockedPDB(), isolateInputPDB(), coord_3D::j, coord_3D::k, fileslurp::L, line, load_pdb_from_slurp(), atype::m, residue::m, molecule::m, dockinfo::M, mywhine(), fileset::N, fileslurp::n, atom::n, dockinfo::n, types::na, residue::na, atom::nalt, molecule::nBOX, boxinfo::nC, boxinfo::nCD, coord_nD::nD, molecule::nr, residue::nrc, molecule::nrc, atype::NT, dockinfo::numClusters, dockinfo::Q, dockinfo::QN, dockinfo::QN0, molecule::r, residue::rc, molecule::rc, dockinfo::RC, read_eek(), slurp_file(), boxinfo::STYPE, atom::t, dockinfo::TFE, dockinfo::Tmp, dockinfo::TR, dockinfo::USE, dockinfo::VERSION, atom::x, and atom::xa.

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void set_assembly_molecule_COM	(	assembly *	a,
		atype *	ATYPE,
		int	xs
	)

Definition at line 65 of file set_COM.c.

References molecule::COM, assembly::COM, coord_3D::i, coord_3D::j, coord_3D::k, molecule::m, assembly::m, assembly::mass, assembly::nm, and set_molecule_COM().

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void set_ensemble_COM	(	ensemble *	e,
		atype *	ATYPE,
		int	xs
	)

Definition at line 99 of file set_COM.c.

References molecule::COM, ensemble::COM, coord_3D::i, coord_3D::j, coord_3D::k, molecule::m, ensemble::m, ensemble::mass, ensemble::nm, and set_molecule_COM().

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void set_molecule_COM	(	molecule *	m,
		atype *	ATYPE,
		int	xs
	)

Definition at line 35 of file set_COM.c.

References residue::COM, molecule::COM, coord_3D::i, coord_3D::j, coord_3D::k, residue::m, molecule::m, molecule::nr, molecule::r, and set_residue_COM().

Referenced by set_assembly_molecule_COM(), and set_ensemble_COM().

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void set_residue_COM	(	residue *	r,
		atype *	ATYPE,
		int	xs
	)

Definition at line 26 of file set_COM.c.

References residue::COM, and get_residue_COM().

Referenced by set_molecule_COM().

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autocorr zero_autocorr

(

)

Definition at line 32 of file zero_stat.c.

References autocorr::k.

meanvar zero_meanvar

(

)

Definition at line 7 of file zero_stat.c.

References meanvar::m, meanvar::n, meanvar::s, meanvar::t, and meanvar::v.

Referenced by get_meanvar_array().

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statsarray zero_statsarray

(

)

Definition at line 17 of file zero_stat.c.

References statsarray::n, and statsarray::t.