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#include <string>
class MyString{
public:
int last;
char lastc;
char *st;
MyString(char *_st){
last=-1;
st=_st;
}
char* sub(int a, int b){
a--;
st[last]=lastc;
lastc=st[b];
st[b]=0;
last=b;
return st+a;
}
};
class QAtom{
public:
float px,py,pz,r;
float cr,cg,cb;
int serial;
int chainIndex;
unsigned int atomColor;
float spacefillr, covalentr;
int tx,ty; // starting places for texture
bool hetatomFlag;
//CubeMapSamp s;
OctaMapSamp s;
inline Point3f P() const {
return Point3f(px, py, pz);
}
bool AssignNextTextPos(int texsize);
void SmoothTexture(vector<Byte> &t, int siz){
/*s.Smooth( t, siz, tx, ty);*/
}
void SmoothTexture(vector<int> &t, int siz){
/*s.Smooth( t, siz, tx, ty);*/
}
void FillTexture(vector<Byte> &texture, int textsize) {
s.FillTexture(texture, textsize, tx,ty, cr,cg,cb);
}
Point3f trp; float trr; // transormed pos and radius
void Transform(const Point3f &ax,const Point3f &ay,const Point3f &az){
Point3f p(px,py,pz);
trp[0]=p*ax;
trp[1]=p*ay;
trp[2]=p*az;
//printf("[r=%f] (%f %f %f) -> (%f %f %f)\n", r, px,py,pz, trp[0],trp[1],trp[2] );
}
void ScaleTransl(float dx, float dy, float scale){
trp[0]=(trp[0]+dx)*scale;
trp[1]=(trp[1]+dy)*scale;
trr=r*scale;
//printf("[%f*%f] -> (%f %f %f %f)\n", r, scale, trp[0],trp[1],trp[2],trr );
}
// color from atom name
void getCol(const char* st);
QAtom(string st);
static bool readError;
static char lastReadError[1024];
void UpdateColors(float mode);
// sends impostors on screnbuffer
void Draw();
// sends halos on screnbuffer
void DrawHalo();
void DrawShadowmap();
// for GPU ao.
void DrawOnTexture();
/*
bool operator < (const QAtom& a) const {
return trp[2]>a.trp[2];
}
*/
static unsigned int VBOsize();
void VBOfill(float * f);
static void VBOsetup(float *f);
//inline bool operator <= (QAtom const &a) const { return px<=a.px; };
inline bool operator < (QAtom const &a) const { return px< a.px; };
};
class Bond{
public:
Point3f a, b;
Point3f dir;
Point3f col1, col2;
float lenght;
Point3f startp; // start of parameterization
const QAtom *atmA, *atmB;
bool hetatomFlag;
//Point3f cola, colb;
void Draw();
void DrawHalo();
void DrawShadowmap();
//Bond(Point3f a,Point3f b, float rada, float radb, Point3f col1, Point3f col2);
Bond(const QAtom &a,const QAtom &b);
void UpdateColors(); // copies color from atoms
void DrawOnTexture(); // for GPU ao.
bool AssignNextTextPos(int texsize);
int tx, ty;
};
class Mol{
public:
bool sticks; // true if ball_and_stick mode
float colMode; // mode = 0 -> per atom
// mode = 1 -> per chain
void SetColMode(float newColMode);
void SetBallAndSticks(float rad=0.3);
void SetLicorice(float rad=0.5);
void SetSpaceFill();
vector<QAtom> atom;
vector<Bond> bond;
float px,py,pz,r;
bool textureAssigned;
void Draw();
void DrawShadowmap(bool invert);
void DrawHalos();
void DrawOnTexture();
void FindBonds();
void ComputeSize();
bool ReadPdb(const char *filename);
float tx0,ty0,tx1,ty1; // bounding box transformed
void Transform(const Point3f &ax,const Point3f &ay,const Point3f &az);
void ScaleTransl(float scale){
for (int i=0; i < (int)atom.size(); i++)
atom[i].ScaleTransl( -tx0, -ty0, scale);
}
void SmoothTexture(vector<Byte> &t, int siz){
for (int i=0; i < (int)atom.size(); i++)
atom[i].SmoothTexture(t,siz);
}
void SmoothTexture(vector<int> &t, int siz){
for (int i=0; i < (int)atom.size(); i++)
atom[i].SmoothTexture(t,siz);
}
void Zero() {
for (int i=0; i < (int)atom.size(); i++)
atom[i].s.Zero();
}
void DuplicateTexels(vector<Byte> &t, int size);
void FillTexture(vector<Byte> &texture, const vector<int> &sumtable,
int texsize, float div );
bool ReassignTexture(int textsize); // for a given texture size
void ReassignTextureAutosize(); // autoselect texture size
int NTotTexels(){
return atom.size()*atom[0].s.TotTexSizeX()*atom[0].s.TotTexSizeY();
}
// vertexbuffer objects
unsigned int vboNorm, vboShadow, vboAO;
unsigned int vboNormSt, vboShadowSt, vboAOSt; // for the sticks
Mol();
char filename[1024];
char* GetFilenameTex();
char* GetFilenameSnap();
char* GetMolName();
bool PrepareAOstep(int nsteps=1);
float PredictAO();
void ResetAO();
bool DoingAO(); // true if AO is being computed
bool DecentAO(); // true if AO (being computed) is "decent"
// for testing purposes
void PrepareAOSingleView();
int natm, nhetatm; // number of atoms of type hetatm and not ...
bool IsReady(){return ready;}
void UpdateColors();
private:
// unsigned int DL_bonds, DL_atoms; // display lists (UNUSED)
void AddBond(int i, int j);
void PrepareAOallAtOnce();
int AOdoneLvl;
void PrepareAOstart();
bool AOready;
bool AOstarted;
bool ready;
};
extern float stick_radius;
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