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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* -------------------------------------------------------------------
*/
/* Example of embedding Python in another program */
#include"os_python.h"
#include"os_predef.h"
#include"os_std.h"
#include"MemoryDebug.h"
#include"Base.h"
#include"Err.h"
#include"Export.h"
#include"RepDot.h"
#include"Executive.h"
#include"ObjectMolecule.h"
#include"Scene.h"
void ExportDotsObjFree(PyMOLGlobals * G, ExportDotsObj * rec);
/*--------------------------------------------------------------------- */
/* routines for shuttling coordinates to and from molecular mechanics routines */
ExportCoords *ExportCoordsExport(PyMOLGlobals * G, char *name, int state, int order)
{
ExportCoords *io = NULL;
ObjectMolecule *obj;
CoordSet *cs;
int a, a0;
float *crd0, *crd1;
obj = ExecutiveFindObjectMoleculeByName(G, name);
if(obj && (state >= 0) && (state < obj->NCSet) && (!obj->DiscreteFlag)
&& obj->CSet[state]) {
cs = obj->CSet[state];
io = (ExportCoords *) mmalloc(sizeof(ExportCoords));
if(io) {
io->nAtom = cs->NIndex;
io->coord = Alloc(float, cs->NIndex * 3);
if(io->coord) {
crd0 = cs->Coord;
crd1 = io->coord;
if(order) {
/* Coordinate Set Order */
for(a = 0; a < cs->NIndex; a++) {
*(crd1++) = *(crd0++);
*(crd1++) = *(crd0++);
*(crd1++) = *(crd0++);
}
} else {
/* PyMOL Atom Order */
for(a = 0; a < obj->NAtom; a++) {
a0 = cs->AtmToIdx[a];
if(a0 >= 0) {
crd0 = cs->Coord + 3 * a0;
*(crd1++) = *(crd0++);
*(crd1++) = *(crd0++);
*(crd1++) = *(crd0++);
}
}
}
}
}
}
return io;
}
int ExportCoordsImport(PyMOLGlobals * G, char *name, int state, ExportCoords * io,
int order)
{
int result = false;
ObjectMolecule *obj;
CoordSet *cs;
int a, a0, cc;
float *crd0, *crd1;
obj = ExecutiveFindObjectMoleculeByName(G, name);
if(io) {
if(!obj) {
result = ErrMessage(G, "ExportCoordsImport", "invalid object");
} else {
if((state < 0) || (state >= obj->NCSet) || (obj->DiscreteFlag)) {
result = ErrMessage(G, "ExportCoordsImport", "invalid state for object.");
} else {
if(!obj->CSet[state]) {
result = ErrMessage(G, "ExportCoordsImport", "empty state.");
} else {
cs = obj->CSet[state];
if(cs->NIndex != io->nAtom) {
result = ErrMessage(G, "ExportCoordsImport", "atom count mismatch.");
PRINTF "ExportCoordsImport: cset %d != io %d \n", cs->NIndex,
io->nAtom ENDF(G);
} else {
crd0 = cs->Coord;
crd1 = io->coord;
if(order) {
/* Coordinate Set Ordering */
for(a = 0; a < cs->NIndex; a++) {
*(crd0++) = *(crd1++);
*(crd0++) = *(crd1++);
*(crd0++) = *(crd1++);
}
} else {
cc = cs->NIndex; /* array range safety */
/* PyMOL Atom Ordering */
for(a = 0; a < obj->NAtom; a++) {
a0 = cs->AtmToIdx[a];
if((a0 >= 0) && (cc--)) {
crd0 = cs->Coord + 3 * a0;
*(crd0++) = *(crd1++);
*(crd0++) = *(crd1++);
*(crd0++) = *(crd1++);
}
}
}
if(cs->fInvalidateRep)
cs->fInvalidateRep(cs, cRepAll, cRepInvAll);
SceneChanged(G);
result = true;
}
}
}
}
}
return (result);
}
void ExportCoordsFree(ExportCoords * io)
{
if(io) {
FreeP(io->coord);
FreeP(io);
}
}
ExportDotsObj *ExportDots(PyMOLGlobals * G, char *name, int csIndex)
{
CObject *obj;
ObjectMolecule *objMol;
RepDot *rep;
CoordSet *cs = NULL;
ExportDotsObj *result = NULL;
int ok = true;
obj = ExecutiveFindObjectByName(G, name);
if(!obj)
ok = ErrMessage(G, "ExportDots", "Not a valid object name.");
else if(obj->type != cObjectMolecule)
ok = ErrMessage(G, "ExportDots", "Not molecule object.");
if(ok) {
/* ExecutiveSetRepVisib(G,name,cRepDot,1); */
objMol = (ObjectMolecule *) obj;
cs = ObjectMoleculeGetCoordSet(objMol, csIndex);
if(!cs)
ok = ErrMessage(G, "ExportDots", "Invalid coordinate set number.");
}
if(ok) {
rep = (RepDot *) RepDotDoNew(cs, cRepDotAreaType, -1);
if(!rep)
ok = ErrMessage(G, "ExportDots", "Couldn't get dot representation.");
else {
result = Alloc(ExportDotsObj, 1);
ErrChkPtr(G, result);
result->export_.fFree = (void (*)(struct Export *)) ExportDotsObjFree;
/* cannabilize the data structures */
result->point = rep->V;
rep->V = NULL;
result->normal = rep->VN;
rep->VN = NULL;
result->type = rep->T;
rep->T = NULL;
result->flag = rep->F;
rep->F = NULL;
result->area = rep->A;
rep->A = NULL;
result->nPoint = rep->N;
rep->R.fFree((Rep *) rep); /* free the remaining structures */
}
}
return (result);
}
/*---------------------------------------------------------------------*/
void ExportDotsObjFree(PyMOLGlobals * G, ExportDotsObj * obj)
{
if(obj) {
FreeP(obj->point);
FreeP(obj->normal);
FreeP(obj->type);
FreeP(obj->flag);
FreeP(obj->area);
}
}
void ExportDeleteMDebug(PyMOLGlobals * G, Export * ex)
{
if(ex)
if(ex->fFree)
ex->fFree(ex);
FreeP(ex);
}
/*--------------------------------------------------------------------- */
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