void MolecularEditorApp::draw(){
glClearColor( 0.5f, 0.5f, 0.5f, 0.0f );
glClear( GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT );
//glDisable( GL_DEPTH_TEST );
//converged = true;
//delay = 100; world.optimizer->dt_max = 0.00001; world.optimizer->dt_max = 0.00001; perFrame=1;
//delay = 1000; perFrame=1;
//perFrame=1; // world.optimizer->dt_max = 0.01;
//world.optimizer->dt_max = 0.01;
//world.nonCovalent = false;
if( !converged ){
long tick1 = getCPUticks();
int iter;
for(iter=0; iter<perFrame; iter++){
world.rigidOptStep( );
printf(" opt step %i fmax %g \n", world.optimizer->stepsDone, world.fmax );
if( world.fmax < fmaxConverg ){
converged = true;
printf(" converged after %i step \n", world.optimizer->stepsDone );
if(fout_xyz){ fclose(fout_xyz); fout_xyz = NULL; }
fout_xyz = fopen("relaxed.xyz", "w");
char str[256];
sprintf(str,"# fmax = %g", world.fmax );
world.exportAtomsXYZ( fout_xyz, str );
fclose(fout_xyz); fout_xyz = NULL;
break;
}
if( (getCPUticks()-tick1)>4e+8 ) break;
}
double ticks = (getCPUticks() - tick1)/((double)perFrame);
printf("======= %i %5.2f Mticks/iter %5.2f tick/atom %5.2f ticks/interaction \n", iter, ticks*1.0e-6, ticks/world.nAtomTot, ticks/world.nInteractions );
world.saveInstances( "instances_lastStep.ini" );
if(fout_xyz){
char str[256];
sprintf(str,"# fmax = %g", world.fmax );
world.exportAtomsXYZ( fout_xyz, str );
}
}
//exit(0);
//world.nonBondingFroces_buf(); return;
glMatrixMode(GL_MODELVIEW);
//glMatrixMode(GL_PROJECTION);
glEnable(GL_LIGHTING);
for (int i=0; i<world.nmols; i++){
if( world.instances[i]->viewlist > 0 ){
Mat3d rotmat;
float glMat[16];
//rot[i].toMatrix_unitary2( rotmat );
//rot[i].toMatrix_unitary( rotmat );
//printf( "%i (%3.3f,%3.3f,%3.3f) (%3.3f,%3.3f,%3.3f,%3.3f)\n", i, world.pos[i].x,world.pos[i].y,world.pos[i].z, world.rot[i].x,world.rot[i].y,world.rot[i].z,world.rot[i].w );
world.rot[i].toMatrix( rotmat );
glColor3f(0.0f,0.0f,0.0f); Draw3D::drawPointCross(world.pos[i],1.0);
Draw3D::toGLMat( world.pos[i], rotmat, glMat ); // somehow not working
//Draw3D::toGLMat( {0.0,0.0,0.0}, rotmat, glMat );
glPushMatrix();
glMultMatrixf( glMat );
//glTranslatef( world.pos[i].x,world.pos[i].y,world.pos[i].z );
//glMultTransposeMatrixf( glMat );
//glLoadMatrixf( glMat );
glCallList ( world.instances[i]->viewlist );
glPopMatrix();
}
};
//printf(" nLinkers %i &linkers %i \n" , world.nLinkers, world.linkers );
glDisable(GL_LIGHTING);
glColor3f(0.0f,1.0f,0.0f);
if( world.linkers ){
for (int il=0; il<world.nLinkers; il++){
Mat3d T;
Vec3d gpi,gpj;
MolecularLink& li = world.linkers[il];
int i = li.i;
world.rot[i].toMatrix( T);
T.dot_to( li.posi, gpi );
gpi.add( world.pos[i] );
int j = li.j;
world.rot[j].toMatrix(T);
T.dot_to( li.posj, gpj );
gpj.add( world.pos[j] );
Draw3D::drawLine( gpi, gpj );
Draw3D::drawPointCross(gpi,0.5);
Draw3D::drawPointCross(gpj,0.5);
//printf( "%i (%i,%i) (%3.3f,%3.3f,%3.3f) (%3.3f,%3.3f,%3.3f)\n" , il, i,j, li.posi.x, li.posi.y, li.posi.z, li.posj.x, li.posj.y, li.posj.z );
//printf( "%i (%3.3f,%3.3f,%3.3f) (%3.3f,%3.3f,%3.3f)\n" , il, gpi.x, gpi.y, gpi.z, gpj.x,gpj.y,gpj.z);
}
}
if( world.bonds ){
for (int il=0; il<world.nBonds; il++){
Mat3d T;
Vec3d lpi,lpj,gpi,gpj;
MolecularBond& bi = world.bonds[il];
int i = bi.imol;
world.rot[i].toMatrix( T);
lpi = world.instances[i]->xyzs[bi.iatom];
T.dot_to( lpi, gpi );
gpi.add( world.pos[i] );
int j = bi.jmol;
world.rot[j].toMatrix(T);
lpj = world.instances[j]->xyzs[bi.jatom];
T.dot_to( lpj, gpj );
gpj.add( world.pos[j] );
Draw3D::drawLine( gpi, gpj );
//printf( "%i (%i,%i) (%3.3f,%3.3f,%3.3f) (%3.3f,%3.3f,%3.3f)\n" , il, i,j, li.posi.x, li.posi.y, li.posi.z, li.posj.x, li.posj.y, li.posj.z );
//printf( "%i (%3.3f,%3.3f,%3.3f) (%3.3f,%3.3f,%3.3f)\n" , il, gpi.x, gpi.y, gpi.z, gpj.x,gpj.y,gpj.z);
}
}
//exit(0);
};
