void ObjectCallbackRecomputeExtent(ObjectCallback * I)
{
int extent_flag = false;
#ifndef _PYMOL_NOPY
float mx[3], mn[3];
int a;
PyObject *py_ext;
for(a = 0; a < I->NState; a++)
if(I->State[a].PObj) {
if(PyObject_HasAttrString(I->State[a].PObj, "get_extent")) {
py_ext = PYOBJECT_CALLMETHOD(I->State[a].PObj, "get_extent", "");
if(PyErr_Occurred())
PyErr_Print();
if(py_ext) {
if(PConvPyListToExtent(py_ext, mn, mx)) {
if(!extent_flag) {
extent_flag = true;
copy3f(mx, I->Obj.ExtentMax);
copy3f(mn, I->Obj.ExtentMin);
} else {
max3f(mx, I->Obj.ExtentMax, I->Obj.ExtentMax);
min3f(mn, I->Obj.ExtentMin, I->Obj.ExtentMin);
}
}
Py_DECREF(py_ext);
}
}
}
#endif
I->Obj.ExtentFlag = extent_flag;
}
Rep *RepLabelNew(CoordSet * cs, int state)
{
PyMOLGlobals *G = cs->State.G;
ObjectMolecule *obj;
int a, a1, vFlag, c1;
float *v, *v0, *vc;
float *lab_pos;
int *l;
int label_color;
LabPosType *lp = NULL;
Pickable *rp = NULL;
AtomInfoType *ai;
OOAlloc(G, RepLabel);
obj = cs->Obj;
vFlag = false;
if(obj->RepVisCache[cRepLabel])
for(a = 0; a < cs->NIndex; a++) {
if(obj->AtomInfo[cs->IdxToAtm[a]].visRep[cRepLabel]) {
vFlag = true;
break;
}
}
if(!vFlag) {
OOFreeP(I);
return (NULL); /* skip if no label are visible */
}
label_color = SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_label_color);
RepInit(G, &I->R);
obj = cs->Obj;
I->R.fRender = (void (*)(struct Rep *, RenderInfo *)) RepLabelRender;
I->R.fFree = (void (*)(struct Rep *)) RepLabelFree;
I->R.fRecolor = NULL;
I->R.obj = (CObject *) obj;
I->R.cs = cs;
I->R.context.object = (void *) obj;
I->R.context.state = state;
/* raytracing primitives */
I->L = Alloc(int, cs->NIndex);
ErrChkPtr(G, I->L);
I->V = (float *) mmalloc(sizeof(float) * cs->NIndex * 9);
ErrChkPtr(G, I->V);
I->OutlineColor =
SettingGet_i(G, cs->Setting, obj->Obj.Setting, cSetting_label_outline_color);
lab_pos = SettingGet_3fv(G, cs->Setting, obj->Obj.Setting, cSetting_label_position);
if(SettingGet_f(G, cs->Setting, obj->Obj.Setting, cSetting_pickable)) {
I->R.P = Alloc(Pickable, cs->NIndex + 1);
ErrChkPtr(G, I->R.P);
rp = I->R.P + 1; /* skip first record! */
}
I->N = 0;
v = I->V;
l = I->L;
for(a = 0; a < cs->NIndex; a++) {
a1 = cs->IdxToAtm[a];
ai = obj->AtomInfo + a1;
if(cs->LabPos) {
lp = cs->LabPos + a;
}
if(ai->visRep[cRepLabel] && (ai->label)) {
int at_label_color;
AtomInfoGetSetting_color(G, ai, cSetting_label_color, label_color, &at_label_color);
/*
float at_label_pos = lab_pos;
AtomInfoGetSetting_3fv(G, ai, cSetting_label_position,
label_pos, &at_label_pos);
*/
I->N++;
if((at_label_color >= 0) ||
(at_label_color == cColorFront) || (at_label_color == cColorBack))
c1 = at_label_color;
else
c1 = *(cs->Color + a);
vc = ColorGet(G, c1); /* save new color */
*(v++) = *(vc++);
*(v++) = *(vc++);
*(v++) = *(vc++);
v0 = cs->Coord + 3 * a;
*(v++) = *(v0++);
*(v++) = *(v0++);
*(v++) = *(v0++);
if(lp) {
switch (lp->mode) {
case 1: /* local absolute positioning, global relative */
add3f(lp->offset, v - 3, v - 3);
copy3f(lab_pos, v);
break;
default:
copy3f(lab_pos, v);
break;
}
} else {
copy3f(lab_pos, v);
}
v += 3;
if(rp) {
rp->index = a1;
rp->bond = cPickableLabel; /* label indicator */
rp++;
}
*(l++) = ai->label;
}
}
if(I->N) {
I->V = ReallocForSure(I->V, float, (v - I->V));
I->L = ReallocForSure(I->L, int, (l - I->L));
if(rp) {
I->R.P = ReallocForSure(I->R.P, Pickable, (rp - I->R.P));
I->R.P[0].index = I->N; /* unnec? */
}
} else {
static int RepWireZeroOrderBond(CGO *cgo, bool s1, bool s2, float *v1, float *v2, float *rgb1, float *rgb2,
unsigned int b1, unsigned int b2, int a, float dash_gap, float dash_length, bool b1masked, bool b2masked)
{
int ok = true;
float axis[3], naxis[3];
subtract3f(v2, v1, axis);
copy3f(axis, naxis);
normalize3f(naxis);
float blen = length3f(axis);
float dash_tot = dash_gap + dash_length;
int ndashes = blen / dash_tot;
// only do even number of dashes
if (ndashes < 2) {
ndashes = 2;
} else if (ndashes % 2) {
--ndashes;
}
float remspace = blen - (ndashes * dash_length); // remaining space for first gaps
float dgap = remspace / (ndashes - 1.f); // endpoints at each vertex, therefore only account for ndashes-1 spaces
float placep[3], placep2[3], adddlen[3], adddtot[3];
float dplace;
int ndashes_drawn = 0;
bool color2_set = false;
mult3f(naxis, dash_length, adddlen); // adddlen - length of dash as x/y/z vector
mult3f(naxis, dash_length + dgap, adddtot); // adddtot - length of dash plus gap as x/y/z vector
copy3f(v1, placep);
if (s1){
ok &= CGOColorv(cgo, rgb1);
ok &= CGOPickColor(cgo, b1, b1masked ? cPickableNoPick : a);
for (dplace = 0.f; (dplace+dash_length) < blen / 2.f; ){
add3f(placep, adddlen, placep2);
cgo->add<cgo::draw::line>(placep, placep2);
add3f(placep, adddtot, placep);
dplace += dash_length + dgap;
++ndashes_drawn;
}
if (!s2){
if (dplace < blen / 2.f){
// if we are behind the mid-point, only s1, so draw a half-bond
add3f(placep, adddlen, placep2);
cgo->add<cgo::draw::line>(placep, placep2);
add3f(placep, adddtot, placep);
dplace += dash_length + dgap;
++ndashes_drawn;
}
}
} else {
float tmpp[3];
dplace = (ndashes/2) * (dash_length + dgap);
mult3f(naxis, dplace, tmpp);
add3f(v1, tmpp, placep);
ndashes_drawn = ndashes/2;
// if !s1, then definitely s2, so draw half-bond
if (dplace <= blen / 2.f){
// if no s1, and we are behind the mid-point, draw half-bond with only s2
add3f(placep, adddlen, placep2);
ok &= CGOColorv(cgo, rgb2);
ok &= CGOPickColor(cgo, b2, b2masked ? cPickableNoPick : a);
color2_set = true;
cgo->add<cgo::draw::line>(placep, placep2);
add3f(placep, adddtot, placep);
dplace += dash_length + dgap;
++ndashes_drawn;
}
}
if (s2){
if (dplace < blen / 2.f){
// if we are behind the mid-point, draw a split cylinder with both colors
float tmpp[3];
mult3f(axis, .5f, tmpp);
add3f(v1, tmpp, tmpp);
cgo->add<cgo::draw::line>(placep, tmpp);
add3f(placep, adddlen, placep2);
if (!color2_set){
ok &= CGOColorv(cgo, rgb2);
ok &= CGOPickColor(cgo, b2, b2masked ? cPickableNoPick : a);
}
cgo->add<cgo::draw::line>(tmpp, placep2);
add3f(placep, adddtot, placep);
dplace += dash_length + dgap;
++ndashes_drawn;
} else if (!color2_set){
ok &= CGOColorv(cgo, rgb2);
ok &= CGOPickColor(cgo, b2, b2masked ? cPickableNoPick : a);
}
while (ndashes_drawn < ndashes){
add3f(placep, adddlen, placep2);
cgo->add<cgo::draw::line>(placep, placep2);
add3f(placep, adddtot, placep);
dplace += dash_length + dgap;
++ndashes_drawn;
}
}
return ok;
}
static void RepValence(CGO *cgo, bool s1, bool s2, bool isRamped, float *v1, float *v2, int *other,
int a1, int a2, float *coord, float *color1, float *color2, int ord,
float tube_size, int fancy, unsigned int b1, unsigned int b2, int a, bool b1masked, bool b2masked)
{
float d[3], t[3], p0[3], p1[3], p2[3];
int a3;
const float indent = tube_size;
/* direction vector */
subtract3f(v2, v1, p0);
copy3f(p0, d);
normalize3f(p0);
/* need a prioritized third atom to get planarity */
a3 = ObjectMoleculeGetPrioritizedOther(other, a1, a2, NULL);
if(a3 < 0) {
t[0] = p0[0];
t[1] = p0[1];
t[2] = -p0[2];
} else {
subtract3f(coord + 3 * a3, v1, t);
normalize3f(t);
}
cross_product3f(d, t, p1);
normalize3f(p1);
if(length3f(p1) == 0.0) {
p1[0] = p0[1];
p1[1] = p0[2];
p1[2] = p0[0];
cross_product3f(p0, p1, p2);
normalize3f(p2);
} else {
cross_product3f(d, p1, p2);
normalize3f(p2);
}
/* now we have a coordinate system */
mult3f(p2, tube_size, t);
bool ord3 = (ord == 3);
if (ord3)
mult3f(t, 2.f, t);
if (fancy || ord3){
RepLine(cgo, s1, s2, isRamped, v1, v2, color1, b1, b2, a, color2, b1masked, b2masked);
}
if(fancy) {
float f[] = { indent, 1.f - indent };
float f_1[] = { 1.f - f[0], 1.f - f[1] };
float vv1[] = { (f_1[0] * v1[0] + f[0] * v2[0]) - 2 * t[0],
(f_1[0] * v1[1] + f[0] * v2[1]) - 2 * t[1],
(f_1[0] * v1[2] + f[0] * v2[2]) - 2 * t[2] };
float vv2[] = { (f_1[1] * v1[0] + f[1] * v2[0]) - 2 * t[0],
(f_1[1] * v1[1] + f[1] * v2[1]) - 2 * t[1],
(f_1[1] * v1[2] + f[1] * v2[2]) - 2 * t[2] };
RepLine(cgo, s1, s2, isRamped, vv1, vv2, color1, b1, b2, a, color2, b1masked, b2masked);
} else {
float vv1[][3] = { { v1[0] - t[0], v1[1] - t[1], v1[2] - t[2] },
{ v1[0] + t[0], v1[1] + t[1], v1[2] + t[2] } };
float vv2[][3] = { { v2[0] - t[0], v2[1] - t[1], v2[2] - t[2] },
{ v2[0] + t[0], v2[1] + t[1], v2[2] + t[2] } };
RepLine(cgo, s1, s2, isRamped, vv1[0], vv2[0], color1, b1, b2, a, color2, b1masked, b2masked);
RepLine(cgo, s1, s2, isRamped, vv1[1], vv2[1], color1, b1, b2, a, color2, b1masked, b2masked);
}
}
static void RepAromatic(CGO *cgo, bool s1, bool s2, bool isRamped, float *v1, float *v2, int *other,
int a1, int a2, float *coord, float *color1, float *color2,
float tube_size, int half_state, unsigned int b1, unsigned int b2, int a, bool b1masked, bool b2masked)
{
float d[3], t[3], p0[3], p1[3], p2[3], *vv;
int a3;
int double_sided;
/* direction vector */
p0[0] = (v2[0] - v1[0]);
p0[1] = (v2[1] - v1[1]);
p0[2] = (v2[2] - v1[2]);
copy3f(p0, d);
normalize3f(p0);
/* need a prioritized third atom to get planarity */
a3 = ObjectMoleculeGetPrioritizedOther(other, a1, a2, &double_sided);
if(a3 < 0) {
t[0] = p0[0];
t[1] = p0[1];
t[2] = -p0[2];
} else {
vv = coord + 3 * a3;
t[0] = *(vv++) - v1[0];
t[1] = *(vv++) - v1[1];
t[2] = *(vv++) - v1[2];
normalize3f(t);
}
cross_product3f(d, t, p1);
normalize3f(p1);
if(length3f(p1) == 0.0) {
p1[0] = p0[1];
p1[1] = p0[2];
p1[2] = p0[0];
cross_product3f(p0, p1, p2);
normalize3f(p2);
} else {
cross_product3f(d, p1, p2);
normalize3f(p2);
}
t[0] = p2[0] * tube_size * 2;
t[1] = p2[1] * tube_size * 2;
t[2] = p2[2] * tube_size * 2;
RepLine(cgo, s1, s2, isRamped, v1, v2, color1, b1, b2, a, color2, b1masked, b2masked);
if (s1){
CGOColorv(cgo, color1);
CGOPickColor(cgo, b1, b1masked ? cPickableNoPick : a);
float f[] = { 0.14F, 0.4F } ;
float f_1[] = { 1.0F - f[0], 1.0F - f[1] };
float pt1[] = { (f_1[0] * v1[0] + f[0] * v2[0]),
(f_1[0] * v1[1] + f[0] * v2[1]),
(f_1[0] * v1[2] + f[0] * v2[2]) };
float pt2[] = { (f_1[1] * v1[0] + f[1] * v2[0]),
(f_1[1] * v1[1] + f[1] * v2[1]),
(f_1[1] * v1[2] + f[1] * v2[2]) };
float p1[3], p2[3];
subtract3f(pt1, t, p1);
subtract3f(pt2, t, p2);
cgo->add<cgo::draw::line>(p1, p2);
if(double_sided) {
add3f(pt1, t, p1);
add3f(pt2, t, p2);
cgo->add<cgo::draw::line>(p1, p2);
}
}
if (s2){
CGOColorv(cgo, color2);
CGOPickColor(cgo, b2, b2masked ? cPickableNoPick : a);
float f[] = { 0.6F, 0.86F } ;
float f_1[] = { 1.0F - f[0], 1.0F - f[1] };
float pt1[] = { (f_1[0] * v1[0] + f[0] * v2[0]),
(f_1[0] * v1[1] + f[0] * v2[1]),
(f_1[0] * v1[2] + f[0] * v2[2]) };
float pt2[] = { (f_1[1] * v1[0] + f[1] * v2[0]),
(f_1[1] * v1[1] + f[1] * v2[1]),
(f_1[1] * v1[2] + f[1] * v2[2]) };
float p1[3], p2[3];
subtract3f(pt1, t, p1);
subtract3f(pt2, t, p2);
cgo->add<cgo::draw::line>(p1, p2);
if(double_sided) {
add3f(pt1, t, p1);
add3f(pt2, t, p2);
cgo->add<cgo::draw::line>(p1, p2);
}
}
}
