read_prep.h File Reference

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Classes
struct	ambermprepinfo
struct	amberrprepinfo
struct	amberaprepinfo
Functions
void	read_prep (molecule *M, fileset F, types *TYP)
residue	read_prepres (fileset F, types *TYP)
atom	read_prepatom (const char *line, types *TYP)

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Detailed Description

Header file for function read_prep that reads the contents of a prep file into an existing molecule structure

begun on 20071120 by BLFoley

These are loaded in the source

• #include <mylib.h>
• #include <molecules.h>
• #include <general.h>

See also AMBER documentation for prep file entry information

Definition in file read_prep.h.

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Function Documentation

void read_prep	(	molecule *	M,
		fileset	F,
		types *	TYP
	)

Definition at line 41 of file read_prep.c.

References fileset::F, ambermprepinfo::FN, line, myfreopen(), mywhine(), fileset::N, ambermprepinfo::NAMDBF, molecule::nr, molecule::nVP, molecule::r, read_prepres(), and molecule::VP.

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atom read_prepatom	(	const char *	line,
		types *	TYP
	)

Definition at line 235 of file read_prep.c.

References amberaprepinfo::I, amberaprepinfo::IGRAPH, amberaprepinfo::ISYMBL, amberaprepinfo::ITREE, mywhine(), atom::n, atom::N, types::na, atom::nVP, atom::T, atom::t, and atom::VP.

Referenced by read_prepres().

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residue read_prepres	(	fileset	F,
		types *	TYP
	)

Definition at line 97 of file read_prep.c.

References types::a, residue::a, residue::bs, residue::COM, residue::D, residue::d, fileset::F, residue::i, amberrprepinfo::IFIXC, amberrprepinfo::INTX, amberrprepinfo::IOMIT, amberrprepinfo::IOPR, amberrprepinfo::IPOS, amberrprepinfo::ISYMDU, amberrprepinfo::KFORM, line, atype::m, residue::m, fileset::N, residue::n, residue::N, residue::na, amberrprepinfo::NAMF, amberrprepinfo::NAMRES, residue::nbs, residue::nd, residue::ni, amberrprepinfo::nIOPR, residue::nVP, read_eek(), read_prepatom(), llcharset::T, atom::t, amberrprepinfo::TITLE, residue::VP, and zero_coord().

Referenced by read_prep().

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