NAMD
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#include <PDBData.h>
Public Member Functions | |
PDBHetatm (const char *data) | |
virtual | ~PDBHetatm (void) |
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PDBAtom (void) | |
virtual | ~PDBAtom (void) |
void | parse (const char *s) |
void | sprint (char *s, PDBFormatStyle usestyle=COLUMNS) |
int | serialnumber (void) |
void | serialnumber (int newserialnumber) |
const char * | name (void) |
void | name (const char *newname) |
const char * | alternatelocation (void) |
void | alternatelocation (const char *newalternatelocation) |
const char * | residuename (void) |
void | residuename (const char *newresiduename) |
const char * | chain (void) |
void | chain (const char *newchain) |
int | residueseq (void) |
void | residueseq (int newresidueseq) |
const char * | insertioncode (void) |
void | insertioncode (const char *newinsertioncode) |
BigReal | xcoor (void) |
void | xcoor (BigReal newxcoor) |
BigReal | ycoor (void) |
void | ycoor (BigReal newycoor) |
BigReal | zcoor (void) |
void | zcoor (BigReal newzcoor) |
const BigReal * | coordinates (void) |
void | coordinates (const BigReal *newcoordinates) |
BigReal | occupancy (void) |
void | occupancy (BigReal newoccupancy) |
BigReal | temperaturefactor (void) |
void | temperaturefactor (BigReal newtemperaturefactor) |
int | footnote (void) |
void | footnote (int newfootnote) |
const char * | segmentname (void) |
void | segmentname (const char *newsegmentname) |
const char * | element (void) |
void | element (const char *newelement) |
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PDBData (PDBType newtype) | |
virtual | ~PDBData (void) |
PDBType | type (void) |
Additional Inherited Members | |
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enum | Start { STYPE =1, SSERIAL =7, SNAME =13, SALT =17, SRESNAME =18, SCHAIN =22, SRESSEQ =23, SINSERT =27, SX =31, SY =39, SZ =47, SOCC =55, STEMPF =61, SFOOT =68, SSEGNAME =73, SELEMENT =77 } |
enum | Length { LTYPE =6, LSERIAL =5, LNAME =4, LALT =1, LRESNAME =4, LCHAIN =1, LRESSEQ =4, LINSERT =1, LCOOR =8, LCOORPREC =3, LOCC =6, LOCCPREC =2, LTEMPF =6, LTEMPFPREC =2, LFOOT =3, LSEGNAME =4, LELEMENT =2 } |
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enum | PDBType { HEADER, OBSLTE, COMPND, SOURCE, EXPDTA, AUTHOR, REVDAT, SPRSDE, JRNL, REMARK, SEQRES, FTNOTE, HET, FORMUL, HELIX, SHEET, TURN, SSBOND, SITE, CRYST1, ORIGX, SCALE, MTRIX, TVECT, MODEL, ATOM, HETATM, SIGATM, ANISOU, SIGUIJ, TER, ENDMDL, CONECT, MASTER, END, UNKNOWN } |
enum | PDBFormatStyle { COLUMNS, FIELDS } |
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static const int | default_serial = -1 |
static const int | default_residueseq = -1 |
static const BigReal | default_coor = 9999.000 |
static const BigReal | default_occupancy = 1.00 |
static const BigReal | default_temperaturefactor = 0.00 |
static const int | no_footnote = 0 |
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static const char * | PDBNames [UNKNOWN+1] |
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enum | PDBPossibleAtoms { USE_ATOM = ATOM, USE_HETATM = HETATM } |
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PDBAtom (const char *data, PDBPossibleAtoms whichatom) | |
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static void | scan (const char *data, int len, int start, int size, int *ans, int defalt) |
static void | scan (const char *data, int len, int start, int size, BigReal *ans, BigReal defalt) |
static void | scan (const char *data, int len, int start, int size, char *ans) |
static void | field (const char *data, int fld, char *result) |
static void | sprintcol (char *s, int start, int len, const char *val) |
static void | sprintcol (char *s, int start, int len, int val) |
*** provide a simple way to print to a specific column More... | |
static void | sprintcol (char *s, int start, int len, int prec, BigReal val) |
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inline |
Definition at line 252 of file PDBData.h.
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inlinevirtual |