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/*
A* -------------------------------------------------------------------
B* This file contains source code for the PyMOL computer program
C* copyright 1998-2000 by Warren Lyford Delano of DeLano Scientific.
D* -------------------------------------------------------------------
E* It is unlawful to modify or remove this copyright notice.
F* -------------------------------------------------------------------
G* Please see the accompanying LICENSE file for further information.
H* -------------------------------------------------------------------
I* Additional authors of this source file include:
-*
-*
-*
Z* -------------------------------------------------------------------
*/
#ifndef _H_CoordSet
#define _H_CoordSet
#include"os_python.h"
#include"Rep.h"
#include"Symmetry.h"
#include"Word.h"
#include"Setting.h"
#include"ObjectMolecule.h"
typedef struct CoordSet {
void (*fUpdate)(struct CoordSet *I,int state);
void (*fRender)(struct CoordSet *I,RenderInfo *info);
void (*fFree)(struct CoordSet *I);
void (*fEnumIndices)(struct CoordSet *I);
void (*fAppendIndices)(struct CoordSet *I,int existingAtoms);
void (*fExtendIndices)(struct CoordSet *I,int nAtom);
void (*fInvalidateRep)(struct CoordSet *I,int type,int level);
CObjectState State;
ObjectMolecule *Obj;
float *Coord;
int *Color;
int *IdxToAtm;
int *AtmToIdx;
int NIndex,NAtIndex;
Rep *Rep[cRepCnt]; /* an array of pointers to representations */
int Active[cRepCnt]; /* active flags */
int NRep;
int NTmpBond; /* optional, temporary (for coord set transfers) */
BondType *TmpBond; /* actual bond info is stored in ObjectMolecule */
int NTmpLinkBond; /* optional, temporary storage of linkage info. */
BondType *TmpLinkBond; /* first atom is in obj, second is in cset */
CSymmetry *Symmetry;
WordType Name;
float *Spheroid;
float *SpheroidNormal;
int NSpheroid;
int SpheroidSphereSize;
CSetting *Setting;
/* for periodic MD boxes -- may be merge into symmetry lattice later... */
CCrystal *PeriodicBox;
int PeriodicBoxType;
int tmp_index; /* for saving */
int NMatrix; /* number of matrices for this coordinate set */
double *MatrixVLA; /* end-to-end array of 16x16 matrices */
LabPosType *LabPos;
/* not saved in state */
CGO *SculptCGO;
MapType *Coord2Idx;
float Coord2IdxReq,Coord2IdxDiv;
} CoordSet;
#define cCSet_NoPeriodicity 0
#define cCSet_Orthogonal 1
#define cCSet_Octahedral 2
int BondInOrder(BondType *a,int b1,int b2);
int BondCompare(BondType *a,BondType *b);
PyObject *CoordSetAsPyList(CoordSet *I);
int CoordSetFromPyList(PyMOLGlobals *G,PyObject *list,CoordSet **cs);
CoordSet *CoordSetNew(PyMOLGlobals *G);
void CoordSetAtomToPDBStrVLA(PyMOLGlobals *G,char **charVLA,int *c,AtomInfoType *ai,
float *v,int cnt,PDBInfoRec *pdb_info);
void CoordSetAtomToTERStrVLA(PyMOLGlobals *G,char **charVLA,int *c,AtomInfoType *ai,int cnt);
CoordSet *CoordSetCopy(CoordSet *cs);
void CoordSetTransform44f(CoordSet *I,float *mat);
void CoordSetTransform33f(CoordSet *I,float *mat);
void CoordSetRealToFrac(CoordSet *I,CCrystal *cryst);
void CoordSetFracToReal(CoordSet *I,CCrystal *cryst);
void CoordSetGetAverage(CoordSet *I,float *v0);
PyObject *CoordSetAtomToChemPyAtom(PyMOLGlobals *G,AtomInfoType *ai,float *v,int index);
int CoordSetGetAtomVertex(CoordSet *I,int at,float *v);
int CoordSetGetAtomTxfVertex(CoordSet *I,int at,float *v);
int CoordSetSetAtomVertex(CoordSet *I,int at,float *v);
int CoordSetMoveAtom(CoordSet *I,int at,float *v,int mode);
int CoordSetMoveAtomLabel(CoordSet *I,int at,float *v,int mode);
int CoordSetTransformAtomTTTf(CoordSet *I,int at,float *TTT);
int CoordSetTransformAtomR44f(CoordSet *I,int at,float *matrix);
void CoordSetPurge(CoordSet *I);
void CoordSetAdjustAtmIdx(CoordSet *I,int *lookup,int nAtom);
void CoordSetMerge(CoordSet *I,CoordSet *cs); /* must be non-overlapping */
void CoordSetRecordTxfApplied(CoordSet *I,float *TTT, int homogenous);
void CoordSetUpdateCoord2IdxMap(CoordSet *I, float cutoff);
typedef struct _CCoordSetUpdateThreadInfo CCoordSetUpdateThreadInfo;
void CoordSetUpdateThread(CCoordSetUpdateThreadInfo *T);
#endif
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