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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* -------------------------------------------------------------------
*/
#include"os_python.h"
#include"os_predef.h"
#include"os_std.h"
#include"os_gl.h"
#include"Base.h"
#include"OOMac.h"
#include"RepEllipsoid.h"
#include"Color.h"
#include"Setting.h"
#include"Feedback.h"
#include"Matrix.h"
#include"CGO.h"
struct RepEllipsoid : Rep {
using Rep::Rep;
~RepEllipsoid() override;
cRep_t type() const override { return cRepEllipsoid; }
void render(RenderInfo* info) override;
CGO* ray = nullptr;
CGO* std = nullptr;
CGO* shaderCGO = nullptr;
};
#include"ObjectMolecule.h"
RepEllipsoid::~RepEllipsoid()
{
auto I = this;
CGOFree(I->ray);
CGOFree(I->std);
CGOFree(I->shaderCGO);
}
void RepEllipsoid::render(RenderInfo* info)
{
auto I = this;
CRay *ray = info->ray;
auto pick = info->pick;
int ok = true;
PyMOLGlobals *G = I->G;
if(ray) {
int try_std = false;
PRINTFD(G, FB_RepEllipsoid)
" RepEllipsoidRender: rendering ray...\n" ENDFD;
if(I->ray){
int rayok = CGORenderRay(I->ray, ray, info, NULL, NULL, I->cs->Setting.get(), I->obj->Setting.get());
if (!rayok){
CGOFree(I->ray);
try_std = true;
}
} else {
try_std = true;
}
if(try_std && I->std){
ok &= CGORenderRay(I->std, ray, info, NULL, NULL, I->cs->Setting.get(), I->obj->Setting.get());
if (!ok){
CGOFree(I->std);
}
}
CHECKOK(ok, I->std);
} else if(G->HaveGUI && G->ValidContext) {
if(pick) {
if(I->shaderCGO) {
CGORenderGLPicking(I->shaderCGO, info, &I->context,
I->cs->Setting.get(), I->obj->Setting.get());
} else if(I->std) {
CGORenderGLPicking(I->std, info, &I->context,
I->cs->Setting.get(), I->obj->Setting.get());
}
} else {
int use_shaders;
use_shaders = SettingGetGlobal_b(G, cSetting_use_shaders);
PRINTFD(G, FB_RepEllipsoid)
" RepEllipsoidRender: rendering GL...\n" ENDFD;
if (use_shaders){
if (!I->shaderCGO){
I->shaderCGO = CGOOptimizeToVBONotIndexed(I->std, 0);
assert(I->shaderCGO->use_shader);
}
} else {
CGOFree(I->shaderCGO);
}
if (I->shaderCGO){
CGORenderGL(I->shaderCGO, NULL, I->cs->Setting.get(), I->obj->Setting.get(), info, I);
} else if(I->std){
CGORenderGL(I->std, NULL, I->cs->Setting.get(), I->obj->Setting.get(), info, I);
}
}
}
}
const double problevel[50] = { 0.4299, 0.5479, 0.6334, 0.7035, 0.7644,
0.8192, 0.8694, 0.9162, 0.9605, 1.0026,
1.0430, 1.0821, 1.1200, 1.1570, 1.1932,
1.2288, 1.2638, 1.2985, 1.3330, 1.3672,
1.4013, 1.4354, 1.4695, 1.5037, 1.5382,
1.5729, 1.6080, 1.6436, 1.6797, 1.7164,
1.7540, 1.7924, 1.8318, 1.8724, 1.9144,
1.9580, 2.0034, 2.0510, 2.1012, 2.1544,
2.2114, 2.2730, 2.3404, 2.4153, 2.5003,
2.5997, 2.7216, 2.8829, 3.1365, 6.0000
};
/**
* Return true if backbone atom that should be hidden with side_chain_helper
*/
static bool is_sidechainhelper_hidden(PyMOLGlobals * G, const AtomInfoType * ai) {
if (!(ai->flags & cAtomFlag_polymer))
return false;
switch (ai->protons) {
case cAN_C:
return ai->name == G->lex_const.C;
case cAN_N:
return ai->name == G->lex_const.N && ai->resn != G->lex_const.PRO;
case cAN_O:
return ai->name == G->lex_const.O;
}
return false;
}
Rep *RepEllipsoidNew(CoordSet * cs, int state)
{
PyMOLGlobals *G = cs->G;
ObjectMolecule *obj;
int ok = true;
// skip if no dots are visible
if(!cs->hasRep(cRepEllipsoidBit))
return NULL;
auto I = new RepEllipsoid(cs, state);
CHECKOK(ok, I);
if (!ok)
return NULL;
obj = cs->Obj;
{
int ellipsoid_color = SettingGet_color(G, cs->Setting.get(), obj->Setting.get(),
cSetting_ellipsoid_color);
int cartoon_side_chain_helper = SettingGet_b(G, cs->Setting.get(), obj->Setting.get(),
cSetting_cartoon_side_chain_helper);
int ribbon_side_chain_helper = SettingGet_b(G, cs->Setting.get(), obj->Setting.get(),
cSetting_ribbon_side_chain_helper);
float ellipsoid_scale = SettingGet_f(G, cs->Setting.get(), obj->Setting.get(),
cSetting_ellipsoid_scale);
float transp = SettingGet_f(G, cs->Setting.get(), obj->Setting.get(),
cSetting_ellipsoid_transparency);
int pickable = SettingGet_b(G, cs->Setting.get(), obj->Setting.get(),
cSetting_pickable);
float prob = SettingGet_f(G, cs->Setting.get(), obj->Setting.get(),
cSetting_ellipsoid_probability);
double matrix_factor = 0.0F;
float pradius = 0.0F;
{
int iprob = (prob + 0.01F) * 50.0F - 1;
if(iprob < 0)
iprob = 0;
if(iprob > 49)
iprob = 49;
pradius = problevel[iprob];
matrix_factor = -(1 / (pradius * pradius));
}
I->ray = CGONew(G); /* describe the ellipsoids analytically */
CHECKOK(ok, I->ray);
if(I->ray) {
int a, a1;
AtomInfoType *ai;
float last_alpha = 1.0F;
double *csmatrix = SettingGet_i(G, cs->Setting.get(), obj->Setting.get(),
cSetting_matrix_mode) > 0 ? NULL : cs->Matrix.data();
for(a = 0; a < cs->NIndex; a++) {
a1 = cs->IdxToAtm[a];
ai = obj->AtomInfo + a1;
if (!ai->anisou || !(ai->visRep & cRepEllipsoidBit))
continue;
if (is_sidechainhelper_hidden(G, ai)) {
if ((ai->visRep & cRepCartoonBit) && AtomSettingGetWD(G, ai,
cSetting_cartoon_side_chain_helper, /* d= */ cartoon_side_chain_helper))
continue;
if ((ai->visRep & cRepRibbonBit) && AtomSettingGetWD(G, ai,
cSetting_ribbon_side_chain_helper, /* d= */ ribbon_side_chain_helper))
continue;
}
{
{
int n_rot;
double matrix[16];
double e_val[4];
double e_vec[16];
matrix[0] = ai->anisou[0]; // U11
matrix[1] = ai->anisou[3]; // U12
matrix[2] = ai->anisou[4]; // U13
matrix[3] = 0.0;
matrix[4] = ai->anisou[3]; // U12
matrix[5] = ai->anisou[1]; // U22
matrix[6] = ai->anisou[5]; // U23
matrix[7] = 0.0;
matrix[8] = ai->anisou[4]; // U13
matrix[9] = ai->anisou[5]; // U23
matrix[10] = ai->anisou[2]; // U33
matrix[11] = 0.0;
matrix[12] = 0.0;
matrix[13] = 0.0;
matrix[14] = 0.0;
matrix[15] = matrix_factor;
if(xx_matrix_jacobi_solve(e_vec, e_val, &n_rot, matrix, 4)) {
const float* v = cs->coordPtr(a);
float mag[3];
float scale[3];
float mx;
float r_el, n0[3], n1[3], n2[3];
float at_ellipsoid_scale = AtomSettingGetWD(G, ai, cSetting_ellipsoid_scale, ellipsoid_scale);
float at_transp = AtomSettingGetWD(G, ai, cSetting_ellipsoid_transparency, transp);
int c1 = AtomSettingGetWD(G, ai, cSetting_ellipsoid_color, ellipsoid_color);
if(c1 == -1)
c1 = ai->color;
if(csmatrix)
left_multiply44d44d(csmatrix, e_vec);
n0[0] = e_vec[0];
n0[1] = e_vec[4];
n0[2] = e_vec[8];
n1[0] = e_vec[1];
n1[1] = e_vec[5];
n1[2] = e_vec[9];
n2[0] = e_vec[2];
n2[1] = e_vec[6];
n2[2] = e_vec[10];
normalize3f(n0);
normalize3f(n1);
normalize3f(n2);
mag[0] = sqrt1f(e_val[0]);
mag[1] = sqrt1f(e_val[1]);
mag[2] = sqrt1f(e_val[2]);
mx = mag[0];
if(mx < mag[1])
mx = mag[1];
if(mx < mag[2])
mx = mag[2];
scale[0] = mag[0] / mx;
scale[1] = mag[1] / mx;
scale[2] = mag[2] / mx;
scale3f(n0, scale[0], n0);
scale3f(n1, scale[1], n1);
scale3f(n2, scale[2], n2);
r_el = mx * pradius * at_ellipsoid_scale;
{
float vc[3];
if(ColorCheckRamped(G, c1)) {
ColorGetRamped(G, c1, v, vc, state);
ok &= CGOColorv(I->ray, vc);
} else {
ok &= CGOColorv(I->ray, ColorGet(G, c1));
}
}
if (ok) {
float alpha = 1.0F - at_transp;
if(alpha != last_alpha) {
ok &= CGOAlpha(I->ray, alpha);
last_alpha = alpha;
if (at_transp > 0) {
I->setHasTransparency();
}
}
}
if(ok && pickable && (!ai->masked))
ok &= CGOPickColor(I->ray, a1, cPickableAtom);
if (ok)
ok &= CGOEllipsoid(I->ray, v, r_el, n0, n1, n2);
}
}
}
}
if (ok)
ok &= CGOStop(I->ray);
I->std = CGOSimplify(I->ray, 0); /* convert analytical to discrete */
CHECKOK(ok, I->std);
}
}
if (!ok){
delete I;
I = NULL;
}
return (Rep *) I;
}
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