mirror of
https://github.com/schrodinger/pymol-open-source.git
synced 2026-06-04 20:04:21 +08:00
- reject state < -2 - don't create empty surface for invalid selection - don't delete surf_name if early error detected
1353 lines
37 KiB
C++
1353 lines
37 KiB
C++
|
|
/*
|
|
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* -------------------------------------------------------------------
|
|
*/
|
|
|
|
#include <algorithm>
|
|
|
|
#include"os_python.h"
|
|
|
|
#include"os_predef.h"
|
|
#include"os_std.h"
|
|
#include"os_gl.h"
|
|
|
|
#include<math.h>
|
|
|
|
#include"OOMac.h"
|
|
#include"ObjectVolume.h"
|
|
#include"Base.h"
|
|
#include"MemoryDebug.h"
|
|
#include"Map.h"
|
|
#include"Parse.h"
|
|
#include"Isosurf.h"
|
|
#include"Vector.h"
|
|
#include"Color.h"
|
|
#include"main.h"
|
|
#include"Scene.h"
|
|
#include"Setting.h"
|
|
#include"Executive.h"
|
|
#include"PConv.h"
|
|
#include"P.h"
|
|
#include"Matrix.h"
|
|
#include"ObjectGadgetRamp.h"
|
|
#include"ShaderMgr.h"
|
|
#include"Field.h"
|
|
|
|
#define clamp(x,l,h) ((x) < (l) ? (l) : (x) > (h) ? (h) : (x))
|
|
|
|
static void ObjectVolumeStateInit(PyMOLGlobals * G, ObjectVolumeState * vs);
|
|
static void ObjectVolumeRecomputeExtent(ObjectVolume * I);
|
|
|
|
static ObjectVolumeState * ObjectVolumeGetActiveState(ObjectVolume * I) {
|
|
int a;
|
|
ok_assert(1, I);
|
|
for(a = 0; a < I->NState; a++)
|
|
if(I->State[a].Active)
|
|
return I->State + a;
|
|
ok_except1:
|
|
return NULL;
|
|
}
|
|
|
|
static ObjectMapState * ObjectVolumeStateGetMapState(ObjectVolumeState * vs) {
|
|
ObjectMap *map = NULL;
|
|
|
|
PyMOLGlobals * G = vs->State.G;
|
|
|
|
map = ExecutiveFindObjectMapByName(G, vs->MapName);
|
|
if(!map) {
|
|
PRINTFB(G, FB_ObjectVolume, FB_Errors)
|
|
"ObjectVolume-Error: map '%s' has been deleted.\n", vs->MapName
|
|
ENDFB(G);
|
|
return NULL;
|
|
}
|
|
|
|
return ObjectMapGetState(map, vs->MapState);
|
|
}
|
|
|
|
ObjectMapState * ObjectVolumeGetMapState(ObjectVolume * I) {
|
|
ObjectVolumeState * ovs = ObjectVolumeGetActiveState(I);
|
|
if(ovs)
|
|
return ObjectVolumeStateGetMapState(ovs);
|
|
return NULL;
|
|
}
|
|
|
|
static PyObject *ObjectVolumeStateAsPyList(ObjectVolumeState * I)
|
|
{
|
|
PyObject *result = NULL;
|
|
result = PyList_New(19);
|
|
PyList_SetItem(result, 0, PyInt_FromLong(I->Active));
|
|
PyList_SetItem(result, 1, PyString_FromString(I->MapName));
|
|
PyList_SetItem(result, 2, PyInt_FromLong(I->MapState));
|
|
PyList_SetItem(result, 3, PConvAutoNone(NULL) /* CrystalAsPyList(&I->Crystal) */);
|
|
PyList_SetItem(result, 4, PyInt_FromLong(I->ExtentFlag));
|
|
PyList_SetItem(result, 5, PConvFloatArrayToPyList(I->ExtentMin, 3));
|
|
PyList_SetItem(result, 6, PConvFloatArrayToPyList(I->ExtentMax, 3));
|
|
PyList_SetItem(result, 7, PConvAutoNone(NULL) /* PConvIntArrayToPyList(I->Range, 6) */);
|
|
PyList_SetItem(result, 8, PyFloat_FromDouble(0.0 /* I->Level */));
|
|
PyList_SetItem(result, 9, PyFloat_FromDouble(0.0 /* I->Radius */));
|
|
PyList_SetItem(result, 10, PyInt_FromLong(/* I->CarveFlag */ I->AtomVertex != NULL));
|
|
PyList_SetItem(result, 11, PyFloat_FromDouble(I->CarveBuffer));
|
|
PyList_SetItem(result, 12, I->AtomVertex ?
|
|
PConvFloatVLAToPyList(I->AtomVertex) : PConvAutoNone(NULL));
|
|
PyList_SetItem(result, 13, PyInt_FromLong(0 /* I->VolumeMode */));
|
|
PyList_SetItem(result, 14, PyFloat_FromDouble(0.0 /* I->AltLevel */));
|
|
PyList_SetItem(result, 15, PyInt_FromLong(1 /* I->quiet */));
|
|
if(I->Field) {
|
|
PyList_SetItem(result, 16, IsosurfAsPyList(I->State.G, I->Field));
|
|
} else {
|
|
PyList_SetItem(result, 16, PConvAutoNone(NULL));
|
|
}
|
|
PyList_SetItem(result,17,PyInt_FromLong(I->RampSize));
|
|
if (I->Ramp) {
|
|
PyList_SetItem(result, 18, PConvFloatArrayToPyList(I->Ramp, 5 * I->RampSize));
|
|
} else {
|
|
PyList_SetItem(result, 18, PConvAutoNone(NULL));
|
|
}
|
|
return (PConvAutoNone(result));
|
|
}
|
|
|
|
static PyObject *ObjectVolumeAllStatesAsPyList(ObjectVolume * I)
|
|
{
|
|
|
|
PyObject *result = NULL;
|
|
int a;
|
|
result = PyList_New(I->NState);
|
|
for(a = 0; a < I->NState; a++) {
|
|
if(I->State[a].Active) {
|
|
PyList_SetItem(result, a, ObjectVolumeStateAsPyList(I->State + a));
|
|
} else {
|
|
PyList_SetItem(result, a, PConvAutoNone(NULL));
|
|
}
|
|
}
|
|
return (PConvAutoNone(result));
|
|
}
|
|
|
|
static int ObjectVolumeStateFromPyList(PyMOLGlobals * G, ObjectVolumeState * I,
|
|
PyObject * list)
|
|
{
|
|
int ok = true;
|
|
int ll = 0;
|
|
PyObject *tmp;
|
|
if(ok)
|
|
ok = (list != NULL);
|
|
if(ok) {
|
|
if(!PyList_Check(list))
|
|
I->Active = false;
|
|
else {
|
|
ObjectVolumeStateInit(G, I);
|
|
if(ok)
|
|
ok = (list != NULL);
|
|
if(ok)
|
|
ok = PyList_Check(list);
|
|
if(ok)
|
|
ll = PyList_Size(list);
|
|
/* TO SUPPORT BACKWARDS COMPATIBILITY...
|
|
Always check ll when adding new PyList_GetItem's */
|
|
if(ok)
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 0), &I->Active);
|
|
if(ok)
|
|
ok = PConvPyStrToStr(PyList_GetItem(list, 1), I->MapName, WordLength);
|
|
if(ok)
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 2), &I->MapState);
|
|
#if 0
|
|
if(ok)
|
|
ok = CrystalFromPyList(&I->Crystal, PyList_GetItem(list, 3));
|
|
#endif
|
|
if(ok)
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 4), &I->ExtentFlag);
|
|
if(ok)
|
|
ok = PConvPyListToFloatArrayInPlace(PyList_GetItem(list, 5), I->ExtentMin, 3);
|
|
if(ok)
|
|
ok = PConvPyListToFloatArrayInPlace(PyList_GetItem(list, 6), I->ExtentMax, 3);
|
|
#if 0
|
|
if(ok)
|
|
ok = PConvPyListToIntArrayInPlace(PyList_GetItem(list, 7), I->Range, 6);
|
|
if(ok)
|
|
ok = PConvPyFloatToFloat(PyList_GetItem(list, 8), &I->Level);
|
|
if(ok)
|
|
ok = PConvPyFloatToFloat(PyList_GetItem(list, 9), &I->Radius);
|
|
if(ok)
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 10), &I->CarveFlag);
|
|
#endif
|
|
if(ok)
|
|
ok = PConvPyFloatToFloat(PyList_GetItem(list, 11), &I->CarveBuffer);
|
|
if(ok) {
|
|
tmp = PyList_GetItem(list, 12);
|
|
if(tmp == Py_None)
|
|
I->AtomVertex = NULL;
|
|
else
|
|
ok = PConvPyListToFloatVLA(tmp, &I->AtomVertex);
|
|
}
|
|
#if 0
|
|
if(ok)
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 13), &I->VolumeMode);
|
|
#endif
|
|
if(ok) {
|
|
I->RefreshFlag = true;
|
|
I->ResurfaceFlag = true;
|
|
}
|
|
#if 0
|
|
if(ok && (ll > 14)) {
|
|
ok = PConvPyFloatToFloat(PyList_GetItem(list, 14), &I->AltLevel);
|
|
} else {
|
|
I->AltLevel = I->Level;
|
|
}
|
|
if(ok && (ll > 15)) {
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 15), &I->quiet);
|
|
} else {
|
|
I->quiet = true;
|
|
}
|
|
#endif
|
|
if(ok && (ll > 16)) {
|
|
tmp = PyList_GetItem(list, 16);
|
|
if(tmp == Py_None)
|
|
I->Field = NULL;
|
|
else
|
|
ok = ((I->Field = IsosurfNewFromPyList(G, tmp)) != NULL);
|
|
}
|
|
if (ok && (ll > 17)) {
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 17), &I->RampSize);
|
|
}
|
|
if (ok && (ll > 18)) {
|
|
tmp = PyList_GetItem(list, 18);
|
|
if(tmp == Py_None)
|
|
I->Ramp = NULL;
|
|
else
|
|
ok = PConvPyListToFloatArray(tmp, &I->Ramp);
|
|
}
|
|
}
|
|
}
|
|
return (ok);
|
|
}
|
|
|
|
static int ObjectVolumeAllStatesFromPyList(ObjectVolume * I, PyObject * list)
|
|
{
|
|
|
|
int ok = true;
|
|
int a;
|
|
VLACheck(I->State, ObjectVolumeState, I->NState);
|
|
if(ok)
|
|
ok = PyList_Check(list);
|
|
if(ok) {
|
|
for(a = 0; a < I->NState; a++) {
|
|
auto *val = PyList_GetItem(list, a);
|
|
ok = ObjectVolumeStateFromPyList(I->G, I->State + a, val);
|
|
if(!ok)
|
|
break;
|
|
}
|
|
}
|
|
return (ok);
|
|
}
|
|
|
|
int ObjectVolumeNewFromPyList(PyMOLGlobals * G, PyObject * list, ObjectVolume ** result)
|
|
{
|
|
int ok = true;
|
|
ObjectVolume *I = NULL;
|
|
(*result) = NULL;
|
|
if(ok)
|
|
ok = (list != NULL);
|
|
if(ok)
|
|
ok = PyList_Check(list);
|
|
/* TO SUPPORT BACKWARDS COMPATIBILITY...
|
|
Always check ll when adding new PyList_GetItem's */
|
|
I = new ObjectVolume(G);
|
|
if(ok)
|
|
ok = (I != NULL);
|
|
if(ok){
|
|
auto *val = PyList_GetItem(list, 0);
|
|
ok = ObjectFromPyList(G, val, I);
|
|
}
|
|
if(ok)
|
|
ok = PConvPyIntToInt(PyList_GetItem(list, 1), &I->NState);
|
|
if(ok)
|
|
ok = ObjectVolumeAllStatesFromPyList(I, PyList_GetItem(list, 2));
|
|
if(ok) {
|
|
(*result) = I;
|
|
ObjectVolumeRecomputeExtent(I);
|
|
} else {
|
|
/* cleanup? */
|
|
}
|
|
return (ok);
|
|
}
|
|
|
|
PyObject *ObjectVolumeAsPyList(ObjectVolume * I)
|
|
{
|
|
PyObject *result = NULL;
|
|
|
|
result = PyList_New(3);
|
|
PyList_SetItem(result, 0, ObjectAsPyList(I));
|
|
PyList_SetItem(result, 1, PyInt_FromLong(I->NState));
|
|
PyList_SetItem(result, 2, ObjectVolumeAllStatesAsPyList(I));
|
|
return (PConvAutoNone(result));
|
|
}
|
|
|
|
/*
|
|
* Does actually NOT free the instance, only it's fields.
|
|
*/
|
|
static void ObjectVolumeStateFree(ObjectVolumeState * vs)
|
|
{
|
|
// the instance is only "Active" when it has been initialized. Never free
|
|
// uninitialized instances.
|
|
if(!vs->Active)
|
|
return;
|
|
ObjectStatePurge(&vs->State);
|
|
if(vs->State.G->HaveGUI) {
|
|
vs->State.G->ShaderMgr->freeGPUBuffers(vs->textures, 3);
|
|
}
|
|
DeleteP(vs->Field);
|
|
DeleteP(vs->carvemask);
|
|
VLAFreeP(vs->AtomVertex);
|
|
if (vs->Ramp)
|
|
FreeP(vs->Ramp);
|
|
vs->Active = false;
|
|
}
|
|
|
|
ObjectVolume::~ObjectVolume()
|
|
{
|
|
auto I = this;
|
|
for(int a = 0; a < I->NState; a++) {
|
|
ObjectVolumeStateFree(I->State + a);
|
|
}
|
|
VLAFreeP(I->State);
|
|
}
|
|
|
|
int ObjectVolumeInvalidateMapName(ObjectVolume * I, const char *name, const char * new_name)
|
|
{
|
|
int a;
|
|
ObjectVolumeState *vs;
|
|
int result = false;
|
|
for(a = 0; a < I->NState; a++) {
|
|
vs = I->State + a;
|
|
if(vs->Active) {
|
|
if(strcmp(vs->MapName, name) == 0) {
|
|
if (new_name)
|
|
strcpy(vs->MapName, new_name);
|
|
I->invalidate(cRepAll, cRepInvAll, a);
|
|
result = true;
|
|
}
|
|
}
|
|
}
|
|
return result;
|
|
}
|
|
|
|
void ObjectVolume::invalidate(int rep, int level, int state)
|
|
{
|
|
auto I = this;
|
|
int a;
|
|
int once_flag = true;
|
|
if(level >= cRepInvExtents) {
|
|
I->ExtentFlag = false;
|
|
}
|
|
|
|
PRINTFB(I->G, FB_ObjectVolume, FB_Blather)
|
|
"ObjectVolumeInvalidate-Msg: %d states.\n", I->NState
|
|
ENDFB(I->G);
|
|
|
|
if((rep == cRepVolume) || (rep == cRepAll) || (rep == cRepExtent)) {
|
|
for(a = 0; a < I->NState; a++) {
|
|
if(state < 0)
|
|
once_flag = false;
|
|
if(!once_flag)
|
|
state = a;
|
|
if(level == cRepInvColor || level == cRepInvAll) {
|
|
I->State[state].RecolorFlag = true;
|
|
}
|
|
if(level != cRepInvColor) {
|
|
I->State[state].ResurfaceFlag = true;
|
|
I->State[state].RefreshFlag = true;
|
|
}
|
|
SceneChanged(I->G);
|
|
if(once_flag)
|
|
break;
|
|
}
|
|
}
|
|
}
|
|
|
|
/*
|
|
* Get the field either from the associated map, or from vs->Field in case
|
|
* this is a reduced or symmetry expanded volume.
|
|
*/
|
|
static CField * ObjectVolumeStateGetField(ObjectVolumeState * vs) {
|
|
if (!vs)
|
|
return NULL;
|
|
if(vs->Field)
|
|
return vs->Field->data.get();
|
|
return ObjectVolumeStateGetMapState(vs)->Field->data.get();
|
|
}
|
|
|
|
CField * ObjectVolumeGetField(ObjectVolume * I) {
|
|
return ObjectVolumeStateGetField(ObjectVolumeGetActiveState(I));
|
|
}
|
|
|
|
/*
|
|
* Get a 4x4 (incl. translation) FracToReal from corner array
|
|
*/
|
|
static void get44FracToRealFromCorner(const float * corner, float * frac2real)
|
|
{
|
|
float tmp[16];
|
|
identity44f(tmp);
|
|
subtract3f(corner + 3, corner, tmp);
|
|
subtract3f(corner + 6, corner, tmp + 4);
|
|
subtract3f(corner + 12, corner, tmp + 8);
|
|
copy3f(corner, tmp + 12);
|
|
transpose44f44f(tmp, frac2real);
|
|
}
|
|
|
|
void ObjectVolume::update()
|
|
{
|
|
auto I = this;
|
|
int a;
|
|
ObjectVolumeState *vs;
|
|
ObjectMapState *oms = NULL;
|
|
float carve_buffer;
|
|
int avoid_flag = false;
|
|
int flag;
|
|
int h, k, l;
|
|
int i, j;
|
|
float range;
|
|
MapType *voxelmap; /* this has nothing to do with isosurfaces... */
|
|
|
|
for(a = 0; a < I->NState; a++) {
|
|
vs = I->State + a;
|
|
if(!vs || !vs->Active)
|
|
continue;
|
|
|
|
PRINTFD(G, FB_ObjectVolume)
|
|
"ObjectVolumeUpdate: state=%d, refresh=%d, resurface=%d.\n",
|
|
a, vs->RefreshFlag, vs->ResurfaceFlag ENDFD;
|
|
|
|
oms = ObjectVolumeStateGetMapState(vs);
|
|
|
|
if(!oms) {
|
|
vs->ResurfaceFlag = false;
|
|
continue;
|
|
}
|
|
|
|
if(vs->RefreshFlag || vs->ResurfaceFlag) {
|
|
if(!oms->State.Matrix.empty()) {
|
|
ObjectStateSetMatrix(&vs->State, oms->State.Matrix.data());
|
|
} else if(!vs->State.Matrix.empty()) {
|
|
ObjectStateResetMatrix(&vs->State);
|
|
}
|
|
|
|
// data min/max/mean/stdev
|
|
range = SettingGet_f(I->G, I->Setting, NULL, cSetting_volume_data_range);
|
|
ObjectMapStateGetHistogram(I->G, oms, 0, range, vs->min_max_mean_stdev, 0.f, 0.f);
|
|
}
|
|
|
|
// handle legacy or default color ramp
|
|
if(!vs->Ramp || (vs->RampSize
|
|
&& vs->Ramp[0] == 0.f
|
|
&& vs->Ramp[5 * (vs->RampSize - 1)] == 359.f)) {
|
|
|
|
if(vs->Ramp) {
|
|
// legacy color ramp (0..359)
|
|
range = vs->min_max_mean_stdev[1] - vs->min_max_mean_stdev[0];
|
|
PRINTFB(G, FB_ObjectVolume, FB_Warnings)
|
|
" ObjectVolumeUpdate: detected legacy color ramp\n" ENDFB(G);
|
|
for (i = 0; i < vs->RampSize * 5; i += 5) {
|
|
vs->Ramp[i] = vs->Ramp[i] / 359.f * range + vs->min_max_mean_stdev[0];
|
|
}
|
|
} else {
|
|
// default color ramp (1.0 sigma peak)
|
|
if(!vs->Ramp) {
|
|
float defaultramp[] = {
|
|
vs->min_max_mean_stdev[2] + 0.7f * vs->min_max_mean_stdev[3],
|
|
0.f, 0.f, 1.f, 0.0f,
|
|
vs->min_max_mean_stdev[2] + 1.0f * vs->min_max_mean_stdev[3],
|
|
0.f, 1.f, 1.f, 0.2f,
|
|
vs->min_max_mean_stdev[2] + 1.3f * vs->min_max_mean_stdev[3],
|
|
0.f, 0.f, 1.f, 0.0f
|
|
};
|
|
vs->RecolorFlag = true;
|
|
vs->RampSize = 3;
|
|
vs->Ramp = pymol::malloc<float>(5 * vs->RampSize);
|
|
memcpy(vs->Ramp, defaultramp, 5 * vs->RampSize * sizeof(float));
|
|
}
|
|
}
|
|
}
|
|
|
|
if((I->visRep & cRepVolumeBit) && vs->ResurfaceFlag) {
|
|
Isofield *field = NULL;
|
|
vs->ResurfaceFlag = false;
|
|
if(vs->Field) {
|
|
field = vs->Field;
|
|
} else if(oms->Field) {
|
|
field = oms->Field;
|
|
} else {
|
|
field = NULL;
|
|
}
|
|
|
|
if(field) {
|
|
// get bounds and dimension data from field
|
|
copy3(field->data->dim.data(), vs->dim);
|
|
IsofieldGetCorners(G, field, vs->Corner);
|
|
|
|
// transform corners by state matrix
|
|
if(!vs->State.Matrix.empty()) {
|
|
for(i = 0; i < 8; i++)
|
|
transform44d3f(vs->State.Matrix.data(),
|
|
vs->Corner + 3 * i,
|
|
vs->Corner + 3 * i);
|
|
}
|
|
}
|
|
|
|
if(/* CarveFlag */ vs->AtomVertex) {
|
|
|
|
carve_buffer = vs->CarveBuffer;
|
|
if(vs->CarveBuffer < 0.0F) {
|
|
avoid_flag = true;
|
|
carve_buffer = -carve_buffer;
|
|
}
|
|
|
|
// cull my friend, cull */
|
|
voxelmap = MapNew(I->G,
|
|
-carve_buffer, vs->AtomVertex,
|
|
VLAGetSize(vs->AtomVertex) / 3, NULL);
|
|
if(voxelmap) {
|
|
|
|
int x, y, z;
|
|
int dx, dy, dz;
|
|
float vv[3];
|
|
float frac2real[16];
|
|
|
|
MapSetupExpress(voxelmap);
|
|
|
|
dx = vs->dim[0];
|
|
dy = vs->dim[1];
|
|
dz = vs->dim[2];
|
|
|
|
get44FracToRealFromCorner(vs->Corner, frac2real);
|
|
|
|
// initialize carve mask
|
|
DeleteP(vs->carvemask);
|
|
vs->carvemask = new CField(G, (int*) vs->dim, 3, sizeof(GLubyte), cFieldOther);
|
|
|
|
// loop over voxels
|
|
for (z = 0; z < dz; z++) {
|
|
for (y = 0; y < dy; y++) {
|
|
for (x = 0; x < dx; x++) {
|
|
float frac[3] = {(x + .5f) / dx, (y + .5f) / dy, (z + .5f) / dz};
|
|
|
|
transform44f3f(frac2real, frac, vv);
|
|
flag = avoid_flag;
|
|
|
|
// loop over close atoms
|
|
MapLocus(voxelmap, vv, &h, &k, &l);
|
|
for(i = *(MapEStart(voxelmap, h, k, l));
|
|
i && (j = voxelmap->EList[i]) >= 0; i++) {
|
|
if(within3f(vs->AtomVertex + 3 * j, vv, carve_buffer)) {
|
|
flag = !flag;
|
|
break;
|
|
}
|
|
}
|
|
|
|
// 0xFF (masked) or 0 (not masked), will be 1.0 or 0.0 in shader
|
|
*((GLubyte*)F3p(vs->carvemask, x, y, z)) = flag ? 0x0 : 0xFF;
|
|
}
|
|
}
|
|
}
|
|
MapFree(voxelmap);
|
|
}
|
|
}
|
|
}
|
|
vs->isUpdated = true;
|
|
SceneInvalidate(I->G);
|
|
}
|
|
if(!I->ExtentFlag) {
|
|
ObjectVolumeRecomputeExtent(I);
|
|
if(I->ExtentFlag)
|
|
SceneInvalidate(I->G);
|
|
}
|
|
}
|
|
|
|
static
|
|
int ObjectVolumeAddSlicePoint(float *p0, float *p1, float *zaxis, float d, float *slice, float *t0, float *t1, float *tex_coords, float *origin);
|
|
static
|
|
void ObjectVolumeDrawSlice(float *points, float *tex_coords, int n_points, float *zaxis);
|
|
|
|
/*
|
|
* Converting Ramp to `count * 4` sized interpolated RGBA color
|
|
* array. Returns allocated memory.
|
|
* Assigns data minimum and range covered by ramp to `ramp_min` and `ramp_range`.
|
|
*/
|
|
static float * ObjectVolumeStateGetColors(PyMOLGlobals * G, ObjectVolumeState * ovs,
|
|
int count, float *ramp_min, float *ramp_range) {
|
|
int i, j, k;
|
|
int lowerId, upperId = 0;
|
|
float mixc, mixcincr, r_min, range;
|
|
float stdev = ovs->min_max_mean_stdev[3];
|
|
float * colors;
|
|
|
|
ok_assert(1, ovs->Ramp && ovs->RampSize > 1);
|
|
|
|
r_min = ovs->Ramp[0];
|
|
range = ovs->Ramp[5 * (ovs->RampSize - 1)] - r_min;
|
|
|
|
ok_assert(1, range > R_SMALL4);
|
|
|
|
r_min -= stdev * 0.5;
|
|
range += stdev;
|
|
|
|
colors = pymol::calloc<float>(4 * count);
|
|
ok_assert(1, colors);
|
|
|
|
for (i = 0; i < ovs->RampSize; i++) {
|
|
lowerId = upperId;
|
|
upperId = (int) (count * (ovs->Ramp[i * 5] - r_min) / range);
|
|
|
|
if(i == 0)
|
|
continue;
|
|
|
|
mixcincr = 1.f / (upperId - lowerId);
|
|
|
|
for (j = lowerId, mixc = 1.f; j < upperId; j++, mixc -= mixcincr){
|
|
if(j < 0 || j >= count)
|
|
continue;
|
|
|
|
for (k = 0; k < 4; k++)
|
|
colors[j * 4 + k] = ovs->Ramp[i * 5 - 4 + k] * mixc +
|
|
ovs->Ramp[i * 5 + 1 + k] * (1.f - mixc);
|
|
}
|
|
}
|
|
|
|
*ramp_min = r_min;
|
|
*ramp_range = range;
|
|
return colors;
|
|
ok_except1:
|
|
PRINTFB(G, FB_ObjectVolume, FB_Blather)
|
|
"ObjectVolumeStateGetColors failed\n" ENDFB(G);
|
|
return NULL;
|
|
}
|
|
|
|
/*
|
|
* Adjust alpha values in the given RGBA array (in place) by:
|
|
* alpha_new = 1 - exp(-alpha * factor)
|
|
*/
|
|
static void ColorsAdjustAlpha(float * colors, int count, float factor) {
|
|
int j;
|
|
for (j = 3; j < count * 4; j += 4) {
|
|
colors[j] = 1. - expf(-colors[j] * factor);
|
|
}
|
|
}
|
|
|
|
/*
|
|
* Render bounding box
|
|
* TODO: duplicate in other reps?
|
|
*/
|
|
static void ExtentRender(float * corner) {
|
|
#ifndef PURE_OPENGL_ES_2
|
|
int i, ci[] = {
|
|
0, 3, 3, 9, 9, 6, 6, 0,
|
|
12, 15, 15, 21, 21, 18, 18, 12,
|
|
0, 12, 3, 15, 9, 21, 6, 18
|
|
};
|
|
glBegin(GL_LINES);
|
|
for(i = 0; i < 8 * 3; i++)
|
|
glVertex3fv(corner + ci[i]);
|
|
glEnd();
|
|
#endif
|
|
}
|
|
|
|
static size_t createColorTexture(PyMOLGlobals * G, const float *colors, const int count)
|
|
{
|
|
size_t texname = 0;
|
|
#ifndef PURE_OPENGL_ES_2
|
|
auto tex = G->ShaderMgr->newGPUBuffer<textureBuffer_t>(
|
|
tex::format::RGBA,
|
|
tex::data_type::FLOAT,
|
|
tex::filter::LINEAR,
|
|
tex::filter::LINEAR,
|
|
tex::wrap::CLAMP
|
|
);
|
|
tex->texture_data_1D(count, colors);
|
|
texname = tex->get_hash_id();
|
|
#endif
|
|
return texname;
|
|
}
|
|
|
|
static size_t createPreintegrationTexture(PyMOLGlobals * G, const float *Table, const int count)
|
|
{
|
|
float factor, tmp1[4];
|
|
Vector4f *sat = pymol::malloc<Vector4f>(count + 1);
|
|
int i, sb, sf, lookupindex = 0;
|
|
GLfloat *lookupImg = pymol::malloc<GLfloat>(count * count * 4);
|
|
|
|
memset(sat[0], 0, sizeof(sat[0]));
|
|
|
|
// summed area table
|
|
for (i = 0; i < count; i++) {
|
|
tmp1[3] = Table[i * 4 + 3];
|
|
scale3f(Table + i * 4, tmp1[3], tmp1);
|
|
add4f(tmp1, sat[i], sat[i + 1]);
|
|
}
|
|
|
|
// make quadratic lookup table
|
|
for (sb = 0; sb < count; sb++) {
|
|
for (sf = 0; sf < count; sf++) {
|
|
GLfloat col[4];
|
|
int smin, smax;
|
|
|
|
if (sb < sf) { smin=sb; smax=sf; } else { smin=sf; smax=sb; }
|
|
|
|
if (sat[smax + 1][3] != sat[smin][3]) {
|
|
factor = 1.f / (sat[smax + 1][3] - sat[smin][3]);
|
|
|
|
for (i = 0; i < 3; i++)
|
|
col[i] = (sat[smax + 1][i] - sat[smin][i]) * factor;
|
|
|
|
col[3] = 1. / (factor * (smax + 1 - smin));
|
|
|
|
} else {
|
|
for (i = 0; i < 4; i++)
|
|
col[i] = 0.f;
|
|
}
|
|
for (i = 0; i < 4; i++)
|
|
lookupImg[lookupindex++] = clamp(col[i], 0., 1.);
|
|
}
|
|
}
|
|
|
|
// upload texture
|
|
auto tex = G->ShaderMgr->newGPUBuffer<textureBuffer_t>(
|
|
tex::format::RGBA,
|
|
tex::data_type::FLOAT,
|
|
tex::filter::NEAREST,
|
|
tex::filter::NEAREST,
|
|
tex::wrap::CLAMP_TO_EDGE,
|
|
tex::wrap::CLAMP_TO_EDGE
|
|
);
|
|
tex->texture_data_2D(count, count, lookupImg);
|
|
|
|
mfree(sat);
|
|
mfree(lookupImg);
|
|
|
|
return tex->get_hash_id();
|
|
}
|
|
|
|
void ObjectVolume::render(RenderInfo * info)
|
|
{
|
|
#ifndef PURE_OPENGL_ES_2
|
|
auto I = this;
|
|
int state = info->state;
|
|
int pass = info->pass;
|
|
int a = 0;
|
|
ObjectVolumeState *vs = NULL;
|
|
float volume_layers = SettingGet_f(I->G, I->Setting, NULL, cSetting_volume_layers);
|
|
#ifdef _PYMOL_IP_EXTRAS
|
|
short volume_mode = SettingGetGlobal_i(G, cSetting_volume_mode);
|
|
short ortho = SettingGetGlobal_i(G, cSetting_ortho);
|
|
#endif
|
|
/* make this a setting? */
|
|
GLint alpha_func;
|
|
GLfloat alpha_ref;
|
|
float tex_corner[24];
|
|
float *corner;
|
|
const float *ttt;
|
|
float zaxis[3];
|
|
float points[36], tex_coords[36];
|
|
int n_points;
|
|
float d, sliceRange, sliceDelta;
|
|
float origin[3];
|
|
CShaderPrg *shaderPrg;
|
|
bool volume_t = 0;
|
|
|
|
if(info->pick || pass != -1)
|
|
return;
|
|
|
|
if(!G->HaveGUI || !G->ValidContext)
|
|
return;
|
|
|
|
/* bail if no shaders */
|
|
if (G && !(G->ShaderMgr->ShadersPresent()))
|
|
return;
|
|
|
|
if (info->pass < 0){
|
|
volume_t = SettingGetGlobal_i(G, cSetting_transparency_mode) == 3;
|
|
}
|
|
|
|
// ViewElem/TTT Matrix
|
|
ObjectPrepareContext(I, info);
|
|
|
|
for(a = 0; a < I->NState; ++a) {
|
|
|
|
if(state < 0 || state == a) {
|
|
vs = I->State + a;
|
|
} else if(a == 0 && I->NState == 1 && SettingGetGlobal_b(G, cSetting_static_singletons)) {
|
|
vs = I->State;
|
|
} else {
|
|
continue;
|
|
}
|
|
|
|
if(!vs || !vs->Active)
|
|
continue;
|
|
|
|
// PYMOL-3283
|
|
if (!vs->isUpdated)
|
|
I->update();
|
|
|
|
PRINTFB(I->G, FB_ObjectVolume, FB_Blather)
|
|
"ObjectVolumeRender-Msg: state=%d, pass=%d, refresh=%d, recolor=%d.\n",
|
|
a, pass, vs->RefreshFlag, vs->RecolorFlag ENDFB(I->G);
|
|
|
|
corner = vs->Corner;
|
|
|
|
SceneResetNormal(I->G, false);
|
|
|
|
// render bounding box
|
|
if((I->visRep & cRepExtentBit)) {
|
|
if(!info->line_lighting)
|
|
glDisable(GL_LIGHTING);
|
|
ObjectUseColor(I);
|
|
ExtentRender(corner);
|
|
}
|
|
|
|
// upload color ramp texture
|
|
if (vs->RecolorFlag) {
|
|
const int volume_nColors = 512;
|
|
|
|
float * colors = ObjectVolumeStateGetColors(G, vs, volume_nColors, &vs->ramp_min, &vs->ramp_range);
|
|
if(!colors)
|
|
continue;
|
|
|
|
// volume_layers default is 256, adjust alpha to maintain integrated
|
|
// opacity with different layer numbers
|
|
ColorsAdjustAlpha(colors, volume_nColors, 256. / volume_layers);
|
|
|
|
if (vs->textures[1]) {
|
|
G->ShaderMgr->freeGPUBuffer(vs->textures[1]);
|
|
}
|
|
|
|
vs->textures[1] =
|
|
#ifdef _PYMOL_IP_EXTRAS
|
|
#endif
|
|
createColorTexture(G, colors, volume_nColors);
|
|
|
|
tex::env(tex::env_name::ENV_MODE, tex::env_param::REPLACE);
|
|
|
|
mfree(colors);
|
|
vs->RecolorFlag = false;
|
|
}
|
|
|
|
// upload map data texture
|
|
if (!vs->textures[0] || vs->RefreshFlag) {
|
|
tex::data_type volume_bit_depth;
|
|
CField * field = ObjectVolumeStateGetField(vs);
|
|
|
|
if(!field) {
|
|
PRINTFB(G, FB_ObjectVolume, FB_Errors)
|
|
" ObjectVolumeRender-Error: Could not get field data.\n" ENDFB(G);
|
|
return;
|
|
}
|
|
|
|
int volume_bit_val = SettingGet_i(G, I->Setting, NULL, cSetting_volume_bit_depth);
|
|
volume_bit_depth = (volume_bit_val < 17) ? tex::data_type::HALF_FLOAT : tex::data_type::FLOAT;
|
|
|
|
/* BEGIN PROPRIETARY CODE SEGMENT (see disclaimer in "os_proprietary.h") */
|
|
#if 0
|
|
glTexImage3D = getTexImage3D();
|
|
if (! glTexImage3D) {
|
|
PRINTFB(G, FB_ObjectVolume, FB_Errors)
|
|
" ObjectVolumeRender-Error: Could not bind the glActiveTexture or glTexImage3D function.\n"
|
|
ENDFB(G);
|
|
return;
|
|
}
|
|
#endif
|
|
/* END PROPRIETARY CODE SEGMENT (see disclaimer in "os_proprietary.h") */
|
|
|
|
if (vs->textures[0]) {
|
|
G->ShaderMgr->freeGPUBuffer(vs->textures[0]);
|
|
vs->textures[0] = 0;
|
|
}
|
|
if (vs->textures[2]) {
|
|
G->ShaderMgr->freeGPUBuffer(vs->textures[2]);
|
|
vs->textures[2] = 0;
|
|
}
|
|
|
|
auto tex3dGenBind = [](PyMOLGlobals * G, tex::data_type dtype) -> size_t {
|
|
auto texture = G->ShaderMgr->newGPUBuffer<textureBuffer_t>(
|
|
tex::format::R,
|
|
dtype,
|
|
tex::filter::LINEAR,
|
|
tex::filter::LINEAR,
|
|
tex::wrap::CLAMP,
|
|
tex::wrap::CLAMP,
|
|
tex::wrap::CLAMP
|
|
);
|
|
tex::env(tex::env_name::ENV_MODE, tex::env_param::REPLACE);
|
|
return texture->get_hash_id();
|
|
};
|
|
// Create a 3D texture
|
|
vs->textures[0] = tex3dGenBind(G, volume_bit_depth);
|
|
auto t0 = G->ShaderMgr->getGPUBuffer<textureBuffer_t>(vs->textures[0]);
|
|
t0->texture_data_3D(field->dim[2], field->dim[1], field->dim[0], field->data.data());
|
|
|
|
// Create 3D carve mask texture
|
|
if(vs->carvemask) {
|
|
vs->textures[2] = tex3dGenBind(G, tex::data_type::UBYTE);
|
|
auto t2 = G->ShaderMgr->getGPUBuffer<textureBuffer_t>(vs->textures[2]);
|
|
t2->texture_data_3D(
|
|
vs->carvemask->dim[2],
|
|
vs->carvemask->dim[1],
|
|
vs->carvemask->dim[0],
|
|
vs->carvemask->data.data()
|
|
);
|
|
|
|
// not needed anymore, data now in texture memory
|
|
DeleteP(vs->carvemask);
|
|
}
|
|
|
|
vs->RefreshFlag = false;
|
|
}
|
|
|
|
// render volume
|
|
if((I->visRep & cRepVolumeBit)) {
|
|
int i, j;
|
|
|
|
glDisable(GL_LIGHTING);
|
|
|
|
// half grid cell inset in texture corners (texture coordinate units)
|
|
for(j = 0; j < 3; j++) {
|
|
float offset = 0.5 / vs->dim[2 - j];
|
|
int bit = 1 << (2 - j);
|
|
for(i = 0; i < 8; i++)
|
|
tex_corner[i * 3 + j] = (i & bit) ? 1.0 - offset : offset;
|
|
}
|
|
|
|
// for z-axis
|
|
SceneGetViewNormal(G, zaxis);
|
|
|
|
for(j = 0; j < 3; j++) {
|
|
// map center
|
|
origin[j] = corner[j] + 0.5 * (corner[21 + j] - corner[j]);
|
|
}
|
|
|
|
// TTT (movie object motions)
|
|
if(ObjectGetTTT(I, &ttt, -1))
|
|
MatrixTransformC44fAs33f3f(ttt, zaxis, zaxis);
|
|
|
|
// determine number of slices based on max extent
|
|
// and slice option
|
|
sliceRange = 0.5*sqrt(2.0) *
|
|
std::max(std::max(fabs(corner[21]-corner[0]), fabs(corner[22]-corner[1])),
|
|
fabs(corner[23]-corner[2]));
|
|
sliceDelta = (sliceRange / volume_layers);
|
|
|
|
// load shader
|
|
shaderPrg = G->ShaderMgr->GetShaderPrg(volume_t ? "volume_t" : "volume");
|
|
if (!shaderPrg)
|
|
return;
|
|
shaderPrg->Enable();
|
|
shaderPrg->Set_Stereo_And_AnaglyphMode();
|
|
shaderPrg->Set1i("volumeTex", 0);
|
|
shaderPrg->Set1i("colorTex1D", 1);
|
|
shaderPrg->Set1i("colorTex2D", 1);
|
|
shaderPrg->Set1i("carvemask", 5);
|
|
shaderPrg->Set1i("carvemaskFlag", vs->textures[2] != 0);
|
|
shaderPrg->Set1f("volumeScale", 1.0 / vs->ramp_range);
|
|
shaderPrg->Set1f("volumeBias", (-vs->ramp_min) / vs->ramp_range);
|
|
|
|
// for pre-integrated rendering
|
|
#ifdef _PYMOL_IP_EXTRAS
|
|
#endif
|
|
|
|
// background and fog stuff
|
|
{
|
|
shaderPrg->SetBgUniforms();
|
|
}
|
|
|
|
// bind color ramp and map data textures
|
|
glActiveTexture(GL_TEXTURE1);
|
|
G->ShaderMgr->bindGPUBuffer(vs->textures[1]);
|
|
|
|
glActiveTexture(GL_TEXTURE0);
|
|
G->ShaderMgr->bindGPUBuffer(vs->textures[0]);
|
|
|
|
if (vs->textures[2]) {
|
|
glActiveTexture(GL_TEXTURE5);
|
|
G->ShaderMgr->bindGPUBuffer(vs->textures[2]);
|
|
}
|
|
|
|
// alpha: everything passes
|
|
// Not sure if we really need to restore this
|
|
glGetIntegerv(GL_ALPHA_TEST_FUNC, &alpha_func);
|
|
glGetFloatv(GL_ALPHA_TEST_REF, &alpha_ref);
|
|
glAlphaFunc(GL_ALWAYS, 0.0);
|
|
|
|
// don't write to the depth buffer
|
|
GLboolean depth_writemask;
|
|
glGetBooleanv(GL_DEPTH_WRITEMASK, &depth_writemask);
|
|
if (depth_writemask)
|
|
glDepthMask(GL_FALSE);
|
|
|
|
// Cheap hack, should be replaced with non-immediate calls
|
|
glFlush();
|
|
glFinish();
|
|
|
|
// draw slices
|
|
{
|
|
int i, cornerindices[] = {
|
|
0, 3, 3, 9, 9, 6, 6, 0,
|
|
12, 15, 15, 21, 21, 18, 18, 12,
|
|
0, 12, 3, 15, 9, 21, 6, 18
|
|
};
|
|
for (d=sliceRange; d>=-sliceRange; d -= sliceDelta) {
|
|
// Slice the volume
|
|
n_points = 0;
|
|
for(i = 0; i < 24; i += 2) {
|
|
int j = cornerindices[i], k = cornerindices[i + 1];
|
|
n_points += ObjectVolumeAddSlicePoint(
|
|
corner + j, corner + k, zaxis, d, points + n_points,
|
|
tex_corner + j, tex_corner + k, tex_coords + n_points, origin);
|
|
}
|
|
ObjectVolumeDrawSlice(points, tex_coords, n_points/3, zaxis);
|
|
}
|
|
}
|
|
|
|
shaderPrg->Disable();
|
|
|
|
// restore
|
|
if (depth_writemask)
|
|
glDepthMask(GL_TRUE);
|
|
glAlphaFunc(alpha_func, alpha_ref);
|
|
}
|
|
|
|
glEnable(GL_LIGHTING);
|
|
}
|
|
#endif
|
|
}
|
|
|
|
void ObjectVolumeDrawSlice(float *points, float *tex_coords, int n_points, float *zaxis)
|
|
{
|
|
float center[3], v[3], w[3], q[3];
|
|
float angles[12];
|
|
float a, c, s;
|
|
int vertices[12];
|
|
int i, j;
|
|
|
|
if (!n_points) return;
|
|
|
|
// Calculate the polygon center
|
|
zero3f(center);
|
|
|
|
for (i=0; i<3*n_points; i+=3) {
|
|
add3f(center, points + i, center); // center += (points + i)
|
|
}
|
|
|
|
scale3f(center, 1. / n_points, center); // center /= n_points
|
|
subtract3f(points, center, v); // v = points - center
|
|
normalize3f(v);
|
|
|
|
// Sort vertices by rotation angle around the central axis
|
|
for (i=0; i<n_points; i++) {
|
|
subtract3f(points + 3 * i, center, w); // w = (points + 3 * i) - center
|
|
normalize3f(w);
|
|
cross_product3f(v, w, q);
|
|
c = dot_product3f(v, w);
|
|
s = dot_product3f(zaxis, q);
|
|
a = atan2(s, c);
|
|
if (a < 0.0f) a += 2.0f * PI;
|
|
j = i-1;
|
|
while (j>=0 && angles[j]>a) {
|
|
angles[j+1] = angles[j];
|
|
vertices[j+1] = vertices[j];
|
|
j--;
|
|
}
|
|
angles[j+1] = a;
|
|
vertices[j+1] = i;
|
|
}
|
|
|
|
// Now the vertices are sorted so draw the polygon
|
|
glBegin(GL_POLYGON);
|
|
for (i=0; i<n_points; i++) {
|
|
glTexCoord3fv(&tex_coords[3 * vertices[i]]);
|
|
glVertex3fv(&points[3 * vertices[i]]);
|
|
}
|
|
glEnd();
|
|
}
|
|
|
|
int ObjectVolumeAddSlicePoint(float *pt0, float *pt1, float *zaxis, float d,
|
|
float *coords, float *t0, float *t1, float *tex_coords, float *origin)
|
|
{
|
|
|
|
float p0[3];
|
|
float p1[3];
|
|
float u;
|
|
|
|
p0[0] = pt0[0] - origin[0];
|
|
p0[1] = pt0[1] - origin[1];
|
|
p0[2] = pt0[2] - origin[2];
|
|
p1[0] = pt1[0] - origin[0];
|
|
p1[1] = pt1[1] - origin[1];
|
|
p1[2] = pt1[2] - origin[2];
|
|
|
|
u = (zaxis[0]*p0[0] + zaxis[1]*p0[1] + zaxis[2]*p0[2] + d) /
|
|
(zaxis[0]*(p0[0]-p1[0]) + zaxis[1]*(p0[1]-p1[1]) + zaxis[2]*(p0[2]-p1[2]));
|
|
|
|
if (u>=0.0F && u<=1.0F) {
|
|
coords[0] = pt0[0] + (pt1[0]-pt0[0])*u;
|
|
coords[1] = pt0[1] + (pt1[1]-pt0[1])*u;
|
|
coords[2] = pt0[2] + (pt1[2]-pt0[2])*u;
|
|
tex_coords[0] = t0[0] + (t1[0]-t0[0])*u;
|
|
tex_coords[1] = t0[1] + (t1[1]-t0[1])*u;
|
|
tex_coords[2] = t0[2] + (t1[2]-t0[2])*u;
|
|
return 3;
|
|
}
|
|
return 0;
|
|
}
|
|
|
|
/*========================================================================*/
|
|
|
|
int ObjectVolume::getNFrame() const
|
|
{
|
|
return NState;
|
|
}
|
|
|
|
|
|
/*========================================================================*/
|
|
ObjectVolume::ObjectVolume(PyMOLGlobals * G) : CObject(G)
|
|
{
|
|
auto I = this;
|
|
I->State = VLACalloc(ObjectVolumeState, 10); /* autozero important */
|
|
|
|
I->type = cObjectVolume;
|
|
}
|
|
|
|
|
|
/*========================================================================*/
|
|
void ObjectVolumeStateInit(PyMOLGlobals * G, ObjectVolumeState * vs)
|
|
{
|
|
if(vs->Active)
|
|
ObjectStatePurge(&vs->State);
|
|
DeleteP(vs->Field);
|
|
vs->State = CObjectState(G);
|
|
if(vs->AtomVertex) {
|
|
VLAFreeP(vs->AtomVertex);
|
|
}
|
|
vs->Active = true;
|
|
vs->ResurfaceFlag = true;
|
|
vs->RecolorFlag = true;
|
|
vs->ExtentFlag = false;
|
|
vs->CarveBuffer = 0.0;
|
|
vs->AtomVertex = NULL;
|
|
vs->caption[0] = 0;
|
|
zero3i(vs->dim);
|
|
vs->carvemask = NULL;
|
|
vs->textures[0] = 0; // 3D volume (map)
|
|
vs->textures[1] = 0; // 1D/2D color table
|
|
vs->textures[2] = 0; // 3D carvemask
|
|
vs->isUpdated = false;
|
|
// Initial ramp
|
|
vs->RampSize = 0;
|
|
vs->Ramp = NULL;
|
|
}
|
|
|
|
|
|
/*========================================================================*/
|
|
ObjectVolume *ObjectVolumeFromXtalSym(PyMOLGlobals * G, ObjectVolume * obj, ObjectMap * map,
|
|
CSymmetry * sym,
|
|
int map_state,
|
|
int state, float *mn, float *mx,
|
|
float level, int box_mode,
|
|
float carve, float *vert_vla,
|
|
int quiet)
|
|
{
|
|
ObjectVolume *I;
|
|
ObjectVolumeState *vs;
|
|
ObjectMapState *oms;
|
|
int created = !obj;
|
|
|
|
if(created) {
|
|
I = new ObjectVolume(G);
|
|
} else {
|
|
I = obj;
|
|
}
|
|
if(state < 0)
|
|
state = I->NState;
|
|
if(I->NState <= state) {
|
|
VLACheck(I->State, ObjectVolumeState, state);
|
|
I->NState = state + 1;
|
|
}
|
|
|
|
vs = I->State + state;
|
|
ObjectVolumeStateInit(G, vs);
|
|
|
|
strcpy(vs->MapName, map->Name);
|
|
vs->MapState = map_state;
|
|
oms = ObjectMapGetState(map, map_state);
|
|
|
|
#if 0
|
|
vs->VolumeMode = meshMode;
|
|
#endif
|
|
if(oms) {
|
|
|
|
copy3f(mn, vs->ExtentMin); /* this is not exactly correct...should actually take vertex points from range */
|
|
copy3f(mx, vs->ExtentMax);
|
|
|
|
if(!oms->State.Matrix.empty()) {
|
|
ObjectStateSetMatrix(&vs->State, oms->State.Matrix.data());
|
|
} else if(!vs->State.Matrix.empty()) {
|
|
ObjectStateResetMatrix(&vs->State);
|
|
}
|
|
|
|
{
|
|
float *min_ext, *max_ext;
|
|
float tmp_min[3], tmp_max[3];
|
|
if(MatrixInvTransformExtentsR44d3f(vs->State.Matrix.data(),
|
|
vs->ExtentMin, vs->ExtentMax,
|
|
tmp_min, tmp_max)) {
|
|
min_ext = tmp_min;
|
|
max_ext = tmp_max;
|
|
} else {
|
|
min_ext = vs->ExtentMin;
|
|
max_ext = vs->ExtentMax;
|
|
}
|
|
|
|
if(sym && box_mode) {
|
|
int eff_range[6];
|
|
|
|
IsosurfGetRange(G, oms->Field, &oms->Symmetry->Crystal, min_ext, max_ext, eff_range, false);
|
|
|
|
{
|
|
int fdim[3];
|
|
int expand_result;
|
|
/* need to generate symmetry-expanded temporary map */
|
|
|
|
fdim[0] = eff_range[3] - eff_range[0];
|
|
fdim[1] = eff_range[4] - eff_range[1];
|
|
fdim[2] = eff_range[5] - eff_range[2];
|
|
vs->Field = new Isofield(I->G, fdim);
|
|
|
|
expand_result =
|
|
IsosurfExpand(oms->Field, vs->Field, &oms->Symmetry->Crystal, sym, eff_range);
|
|
|
|
if(expand_result == 0) {
|
|
if(!quiet) {
|
|
PRINTFB(G, FB_ObjectVolume, FB_Warnings)
|
|
" ObjectVolume-Warning: no symmetry expanded map points found.\n" ENDFB(G);
|
|
}
|
|
} else {
|
|
if(!quiet) {
|
|
PRINTFB(G, FB_ObjectVolume, FB_Warnings)
|
|
" ObjectVolume-Warning: not all symmetry expanded points covered by map.\n"
|
|
ENDFB(G);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
vs->ExtentFlag = true;
|
|
}
|
|
|
|
vs->CarveBuffer = carve;
|
|
vs->AtomVertex = vert_vla;
|
|
|
|
I->ExtentFlag = false;
|
|
|
|
SceneChanged(G);
|
|
SceneCountFrames(G);
|
|
return (I);
|
|
}
|
|
|
|
|
|
/*========================================================================*/
|
|
ObjectVolume *ObjectVolumeFromBox(PyMOLGlobals * G, ObjectVolume * obj, ObjectMap * map,
|
|
int map_state,
|
|
int state, float *mn, float *mx,
|
|
float level, int meshMode,
|
|
float carve, float *vert_vla, int quiet)
|
|
{
|
|
return ObjectVolumeFromXtalSym(G, obj, map, NULL, map_state, state, mn, mx,
|
|
level, meshMode, carve, vert_vla, quiet);
|
|
}
|
|
|
|
|
|
/*========================================================================*/
|
|
|
|
void ObjectVolumeRecomputeExtent(ObjectVolume * I)
|
|
{
|
|
int extent_flag = false;
|
|
int a;
|
|
ObjectVolumeState *vs;
|
|
|
|
for(a = 0; a < I->NState; a++) {
|
|
vs = I->State + a;
|
|
if(vs->Active) {
|
|
if(vs->ExtentFlag) {
|
|
if(!extent_flag) {
|
|
extent_flag = true;
|
|
copy3f(vs->ExtentMax, I->ExtentMax);
|
|
copy3f(vs->ExtentMin, I->ExtentMin);
|
|
} else {
|
|
max3f(vs->ExtentMax, I->ExtentMax, I->ExtentMax);
|
|
min3f(vs->ExtentMin, I->ExtentMin, I->ExtentMin);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
I->ExtentFlag = extent_flag;
|
|
|
|
if(I->TTTFlag && I->ExtentFlag) {
|
|
const float *ttt;
|
|
double tttd[16];
|
|
if(ObjectGetTTT(I, &ttt, -1)) {
|
|
convertTTTfR44d(ttt, tttd);
|
|
MatrixTransformExtentsR44d3f(tttd,
|
|
I->ExtentMin, I->ExtentMax,
|
|
I->ExtentMin, I->ExtentMax);
|
|
}
|
|
}
|
|
}
|
|
|
|
|
|
/*==============================================================================*/
|
|
PyObject * ObjectVolumeGetRamp(ObjectVolume * I)
|
|
{
|
|
/* TODO: Allow for multi-state maps? */
|
|
PyObject * result = NULL;
|
|
ObjectVolumeState *ovs;
|
|
|
|
if(I && (ovs = ObjectVolumeGetActiveState(I))) {
|
|
if(!ovs->isUpdated)
|
|
I->update();
|
|
|
|
result = PConvFloatArrayToPyList(ovs->Ramp, 5 * ovs->RampSize);
|
|
}
|
|
|
|
return (PConvAutoNone(result));
|
|
}
|
|
|
|
/*==============================================================================*/
|
|
int ObjectVolumeSetRamp(ObjectVolume * I, float *ramp_list, int list_size)
|
|
{
|
|
/* TODO: Allow for multi-state maps? */
|
|
ObjectVolumeState *ovs = ObjectVolumeGetActiveState(I);
|
|
|
|
ok_assert(1, ovs && ramp_list && list_size > 0);
|
|
|
|
FreeP(ovs->Ramp);
|
|
ovs->Ramp = ramp_list;
|
|
ovs->RampSize = list_size / 5;
|
|
ovs->RecolorFlag = true;
|
|
|
|
SceneChanged(I->G);
|
|
|
|
return true;
|
|
ok_except1:
|
|
PRINTFB(I->G, FB_ObjectVolume, FB_Errors)
|
|
"ObjectVolumeSetRamp failed" ENDFB(I->G);
|
|
return false;
|
|
}
|