#include <ccp4srs_atom.h>
char ccp4srs::Atom::ccp4_chirality |
( |
| ) |
const |
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inline |
bool ccp4srs::Atom::ccp4_coordinates |
( |
| ) |
const |
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inline |
mmdb::realtype ccp4srs::Atom::charge |
( |
| ) |
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inline |
char ccp4srs::Atom::chirality |
( |
| ) |
const |
void ccp4srs::Atom::copy |
( |
PAtom |
atom | ) |
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mmdb::cpstr ccp4srs::Atom::element |
( |
| ) |
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inline |
mmdb::cpstr ccp4srs::Atom::element_pdb |
( |
mmdb::pstr |
elem | ) |
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mmdb::cpstr ccp4srs::Atom::energy_type |
( |
| ) |
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inline |
char ccp4srs::Atom::hb_type |
( |
| ) |
const |
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inline |
mmdb::cpstr ccp4srs::Atom::id |
( |
| ) |
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inline |
void ccp4srs::Atom::Init |
( |
| ) |
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protected |
[0]: RCSB chirality : 'R', 'S' or 'N' [1]: MLib chirality : 'R', 'S' or 'N' [2]: leaving atom: 'Y' or 'N' [3]: hydrogen bond type: 'D' donor 'A' acceptor 'B' both 'H' hydrogen candidate 'N' neither [4]: ccp4 coordinates: 'Y' - x,y,z return ccp4_mlib_* 'N' - x,y,z return rcsb_cartn_*
mmdb::realtype ccp4srs::Atom::ion_radius |
( |
| ) |
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inline |
bool ccp4srs::Atom::isLeaving |
( |
| ) |
const |
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inline |
char ccp4srs::Atom::leaving |
( |
| ) |
const |
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inline |
void ccp4srs::Atom::makeAtom |
( |
mmdb::RPAtom |
a | ) |
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mmdb::PAtom ccp4srs::Atom::makeAtom |
( |
| ) |
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void ccp4srs::Atom::makeCIFTags |
( |
mmdb::mmcif::PLoop |
mmCIFLoop | ) |
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static |
void ccp4srs::Atom::merge |
( |
PAtom |
atom | ) |
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mmdb::cpstr ccp4srs::Atom::name |
( |
| ) |
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inline |
mmdb::cpstr ccp4srs::Atom::name_pdb |
( |
mmdb::pstr |
aname | ) |
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mmdb::cpstr ccp4srs::Atom::old_name |
( |
| ) |
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inline |
mmdb::cpstr ccp4srs::Atom::old_name_pdb |
( |
mmdb::pstr |
aname | ) |
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char ccp4srs::Atom::rcsb_chirality |
( |
| ) |
const |
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inline |
mmdb::cpstr ccp4srs::Atom::rcsb_name |
( |
| ) |
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inline |
mmdb::cpstr ccp4srs::Atom::rcsb_name_pdb |
( |
mmdb::pstr |
aname | ) |
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bool ccp4srs::Atom::read_mem |
( |
PMemIO |
memIO, |
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int |
version, |
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bool * |
Ok = NULL |
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) |
| |
int ccp4srs::Atom::readFromCIF |
( |
mmdb::mmcif::PStruct |
mmCIFStruct | ) |
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int ccp4srs::Atom::readFromCIF_ccp4 |
( |
mmdb::mmcif::PLoop |
mmCIFLoop, |
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int |
atomNo |
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) |
| |
int ccp4srs::Atom::readFromCIF_rcsb |
( |
mmdb::mmcif::PLoop |
mmCIFLoop, |
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int |
atomNo |
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) |
| |
void ccp4srs::Atom::set_ccp4_coordinates |
( |
bool |
on | ) |
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void ccp4srs::Atom::set_chirality |
( |
char |
c | ) |
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inline |
void ccp4srs::Atom::set_energy_type |
( |
mmdb::cpstr |
etype | ) |
|
void ccp4srs::Atom::set_hb_type |
( |
char |
h | ) |
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inline |
void ccp4srs::Atom::set_ion_radius |
( |
mmdb::realtype |
r | ) |
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inline |
void ccp4srs::Atom::set_old_name |
( |
mmdb::cpstr |
name | ) |
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void ccp4srs::Atom::set_rcsb_chirality |
( |
char |
c | ) |
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inline |
void ccp4srs::Atom::set_sp |
( |
int |
s | ) |
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inline |
void ccp4srs::Atom::set_valency |
( |
int |
v | ) |
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inline |
void ccp4srs::Atom::set_vdw_radius |
( |
mmdb::realtype |
r | ) |
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inline |
void ccp4srs::Atom::set_vdwh_radius |
( |
mmdb::realtype |
r | ) |
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inline |
int ccp4srs::Atom::sp |
( |
| ) |
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inline |
int ccp4srs::Atom::valency |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::vdw_radius |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::vdwh_radius |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::weight |
( |
| ) |
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inline |
void ccp4srs::Atom::write_mem |
( |
PMemIO |
memIO, |
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int |
version |
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) |
| |
void ccp4srs::Atom::writeToCIF |
( |
mmdb::mmcif::PLoop |
mmCIFLoop, |
|
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mmdb::cpstr |
monID |
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) |
| |
mmdb::realtype ccp4srs::Atom::x |
( |
| ) |
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mmdb::realtype ccp4srs::Atom::x_ccp4_mlib |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::x_rcsb_cartn |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::x_rcsb_ideal |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::y |
( |
| ) |
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mmdb::realtype ccp4srs::Atom::y_ccp4_mlib |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::y_rcsb_cartn |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::y_rcsb_ideal |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::z |
( |
| ) |
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mmdb::realtype ccp4srs::Atom::z_ccp4_mlib |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::z_rcsb_cartn |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::z_rcsb_ideal |
( |
| ) |
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inline |
mmdb::realtype ccp4srs::Atom::atomCharge |
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protected |
coordinates
partial charge
mmdb::AtomName ccp4srs::Atom::atomName |
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protected |
int ccp4srs::Atom::atomSP |
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protected |
int ccp4srs::Atom::atomValency |
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protected |
mmdb::realtype ccp4srs::Atom::atomWeight |
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protected |
mmdb::realtype ccp4srs::Atom::ccp4_mlib_x |
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protected |
mmdb::realtype ccp4srs::Atom::ccp4_mlib_y |
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protected |
mmdb::realtype ccp4srs::Atom::ccp4_mlib_z |
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protected |
mmdb::Element ccp4srs::Atom::chemElement |
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protected |
mmdb::EnergyType ccp4srs::Atom::energyType |
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protected |
mmdb::realtype ccp4srs::Atom::ionRadius |
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protected |
mmdb::AtomName ccp4srs::Atom::oldAtomName |
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protected |
char ccp4srs::Atom::property[5] |
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protected |
mmdb::realtype ccp4srs::Atom::rcsb_cartn_x |
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protected |
mmdb::realtype ccp4srs::Atom::rcsb_cartn_y |
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protected |
mmdb::realtype ccp4srs::Atom::rcsb_cartn_z |
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protected |
mmdb::realtype ccp4srs::Atom::rcsb_ideal_x |
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protected |
mmdb::realtype ccp4srs::Atom::rcsb_ideal_y |
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protected |
mmdb::realtype ccp4srs::Atom::rcsb_ideal_z |
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protected |
mmdb::AtomName ccp4srs::Atom::rcsbAtomName |
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protected |
mmdb::realtype ccp4srs::Atom::vdwhRadius |
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protected |
Van-Der-Waals radius with hydrogen.
mmdb::realtype ccp4srs::Atom::vdwRadius |
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protected |
The documentation for this class was generated from the following files: