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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"
typedef struct RepEllipsoid {
Rep R; /* must be first! */
CGO *ray, *std, *shaderCGO;
} RepEllipsoid;
#include"ObjectMolecule.h"
void RepEllipsoidFree(RepEllipsoid * I);
void RepEllipsoidFree(RepEllipsoid * I)
{
if(I->ray)
CGOFree(I->ray);
if(I->std)
CGOFree(I->std);
if(I->shaderCGO)
CGOFree(I->shaderCGO);
RepPurge(&I->R);
OOFreeP(I);
}
static void RepEllipsoidRender(RepEllipsoid * I, RenderInfo * info)
{
CRay *ray = info->ray;
Picking **pick = info->pick;
int ok = true;
register PyMOLGlobals *G = I->R.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, NULL, I->R.cs->Setting, I->R.obj->Setting);
if (!rayok){
CGOFree(I->ray);
I->ray = NULL;
try_std = true;
}
} else {
try_std = true;
}
if(try_std && I->std){
ok &= CGORenderRay(I->std, ray, NULL, I->R.cs->Setting, I->R.obj->Setting);
if (!ok){
CGOFree(I->std);
I->std = NULL;
}
}
CHECKOK(ok, I->std);
} else if(G->HaveGUI && G->ValidContext) {
if(pick) {
if(I->std) {
CGORenderGLPicking(I->std, pick, &I->R.context,
I->R.cs->Setting, I->R.obj->Setting);
}
} else {
int use_dlst;
int use_shaders;
use_shaders = SettingGetGlobal_b(G, cSetting_use_shaders);
use_dlst = SettingGetGlobal_i(G, cSetting_use_display_lists);
#ifdef _PYMOL_GL_CALLLISTS
if(use_dlst && I->R.displayList) {
glCallList(I->R.displayList);
} else {
if(use_dlst) {
if(!I->R.displayList) {
I->R.displayList = glGenLists(1);
if(I->R.displayList) {
glNewList(I->R.displayList, GL_COMPILE_AND_EXECUTE);
}
}
}
#endif
PRINTFD(G, FB_RepEllipsoid)
" RepEllipsoidRender: rendering GL...\n" ENDFD;
if (use_shaders){
if (!I->shaderCGO){
CGO *convertcgo = NULL;
convertcgo = CGOCombineBeginEnd(I->std, 0);
I->shaderCGO = CGOOptimizeToVBONotIndexed(convertcgo, 0);
I->shaderCGO->use_shader = true;
I->shaderCGO->enable_shaders = true;
CGOFree(convertcgo);
}
} else if (I->shaderCGO){
CGOFree(I->shaderCGO);
I->shaderCGO = NULL;
}
if (I->shaderCGO){
CGORenderGL(I->shaderCGO, NULL, I->R.cs->Setting, I->R.obj->Setting, info, &I->R);
} else if(I->std){
CGORenderGL(I->std, NULL, I->R.cs->Setting, I->R.obj->Setting, info, &I->R);
}
#ifdef _PYMOL_GL_CALLLISTS
if(use_dlst && I->R.displayList) {
glEndList();
}
}
#endif
}
}
}
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
};
Rep *RepEllipsoidNew(CoordSet * cs, int state)
{
PyMOLGlobals *G = cs->State.G;
ObjectMolecule *obj;
int ok = true;
OOCalloc(G, RepEllipsoid); /* allocates & sets I */
CHECKOK(ok, I);
if (!ok)
return NULL;
obj = cs->Obj;
{
int visible_flag = false;
int a;
visible_flag = false;
if(obj->RepVisCache[cRepEllipsoid])
for(a = 0; a < cs->NIndex; a++) {
if(obj->AtomInfo[cs->IdxToAtm[a]].visRep[cRepEllipsoid]) {
visible_flag = true;
break;
}
}
if(!visible_flag) {
OOFreeP(I);
return (NULL); /* skip if no dots are visible */
}
}
RepInit(G, &I->R);
I->R.fRender = (void (*)(struct Rep *, RenderInfo *)) RepEllipsoidRender;
I->R.fFree = (void (*)(struct Rep *)) RepEllipsoidFree;
I->R.cs = cs;
I->R.obj = (CObject *) obj;
I->R.context.object = (void *) obj;
I->R.context.state = state;
/* I->R.fSameVis=(int (*)(struct Rep*, struct CoordSet*))RepEllipsoidSameVis; */
{
int ellipsoid_color = SettingGet_color(G, cs->Setting, obj->Obj.Setting,
cSetting_ellipsoid_color);
int cartoon_side_chain_helper = SettingGet_b(G, cs->Setting, obj->Obj.Setting,
cSetting_cartoon_side_chain_helper);
int ribbon_side_chain_helper = SettingGet_b(G, cs->Setting, obj->Obj.Setting,
cSetting_ribbon_side_chain_helper);
float ellipsoid_scale = SettingGet_f(G, cs->Setting, obj->Obj.Setting,
cSetting_ellipsoid_scale);
float transp = SettingGet_f(G, cs->Setting, obj->Obj.Setting,
cSetting_ellipsoid_transparency);
int pickable = SettingGet_b(G, cs->Setting, obj->Obj.Setting,
cSetting_pickable);
float prob = SettingGet_f(G, cs->Setting, obj->Obj.Setting,
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;
int vis_flag;
AtomInfoType *ai;
float last_alpha = 1.0F;
double *csmatrix = SettingGet_i(G, cs->Setting, obj->Obj.Setting,
cSetting_matrix_mode) > 0 ? NULL : cs->State.Matrix;
for(a = 0; a < cs->NIndex; a++) {
a1 = cs->IdxToAtm[a];
ai = obj->AtomInfo + a1;
vis_flag = ai->visRep[cRepEllipsoid];
if(vis_flag &&
(!ai->hetatm) &&
((cartoon_side_chain_helper && ai->visRep[cRepCartoon]) ||
(ribbon_side_chain_helper && ai->visRep[cRepRibbon]))) {
register char *name1 = ai->name;
register int prot1 = ai->protons;
if(prot1 == cAN_N) {
if((!name1[1]) && (name1[0] == 'N')) { /* N */
register char *resn1 = ai->resn;
if(!((resn1[0] == 'P') && (resn1[1] == 'R') && (resn1[2] == 'O')))
vis_flag = false;
}
} else if(prot1 == cAN_O) {
if((!name1[1]) && (name1[0] == 'O'))
vis_flag = false;
} else if(prot1 == cAN_C) {
if((!name1[1]) && (name1[0] == 'C'))
vis_flag = false;
}
}
if(vis_flag) {
double u11, u22, u33, u12, u13, u23;
u11 = ai->U11;
u22 = ai->U22;
u33 = ai->U33;
u12 = ai->U12;
u13 = ai->U13;
u23 = ai->U23;
if(u11 || u22 || u33 || u12 || u13 || u23) {
int n_rot;
double matrix[16];
double e_val[4];
double e_vec[16];
matrix[0] = u11;
matrix[1] = u12;
matrix[2] = u13;
matrix[3] = 0.0;
matrix[4] = u12;
matrix[5] = u22;
matrix[6] = u23;
matrix[7] = 0.0;
matrix[8] = u13;
matrix[9] = u23;
matrix[10] = 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)) {
float at_ellipsoid_scale;
int at_ellipsoid_color;
float at_transp;
float *v = cs->Coord + 3 * a;
float mag[3];
float scale[3];
float mx;
float r_el, n0[3], n1[3], n2[3];
int c1;
AtomInfoGetSetting_f(G, ai, cSetting_ellipsoid_scale, ellipsoid_scale,
&at_ellipsoid_scale);
AtomInfoGetSetting_f(G, ai, cSetting_ellipsoid_transparency, transp,
&at_transp);
AtomInfoGetSetting_color(G, ai, cSetting_ellipsoid_color, ellipsoid_color,
&at_ellipsoid_color);
if(at_ellipsoid_color == -1)
c1 = *(cs->Color + a);
else
c1 = at_ellipsoid_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 * 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(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){
RepEllipsoidFree(I);
I = NULL;
}
return (Rep *) I;
}
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