void CodClassInstCanvas::save(QTextStream & st, bool ref, QString & warning) const { if (ref) st << "classinstance_ref " << get_ident() << " // " << full_name(); else if (browser_node->get_type() == UmlClass) { nl_indent(st); st << "classinstance " << get_ident() << ' '; browser_node->save(st, TRUE, warning); nl_indent(st); ClassInstCanvas::save(st); st << " name "; save_string(iname, st); st << ' '; save_xyz(st, this, " xyz"); } else { nl_indent(st); st << "classinstancecanvas " << get_ident() << ' '; browser_node->save(st, TRUE, warning); indent(+1); nl_indent(st); save_xyz(st, this, "xyz"); ClassInstCanvas::save(st); save_stereotype_property(st, warning); indent(-1); nl_indent(st); st << "end"; } }
void CodDirsCanvas::save(QTextStream & st, bool ref, QString & warning) const { if (ref) st << "dirscanvas_ref " << get_ident(); else { nl_indent(st); st << "dirscanvas " << get_ident() << " z " << zValue() << " "; link->save(st, TRUE, warning); indent(+1); settings.save_msg(st); if (label != 0) { nl_indent(st); st << "forward_label "; save_string(label->get_name().toLatin1().constData(), st); save_xyz(st, label, " xyz"); } if (backward_label != 0) { nl_indent(st); st << "backward_label "; save_string(backward_label->get_name().toLatin1().constData(), st); save_xyz(st, backward_label, " xyz"); } indent(-1); } }
void IconCanvas::save(Q3TextStream & st, bool, QString & warning) const { nl_indent(st); st << "iconcanvas " << get_ident() << ' '; browser_node->save(st, TRUE, warning); nl_indent(st); save_xyz(st, this, " xyz"); }
void PseudoStateCanvas::save(QTextStream & st, bool ref, QString & warning) const { if (ref) { st << "pseudostatecanvas_ref " << get_ident() << " // " << browser_node->full_name(); } else { nl_indent(st); st << "pseudostatecanvas " << get_ident() << ' '; browser_node->save(st, TRUE, warning); indent(+1); nl_indent(st); if (horiz) st << "horizontal "; if (manual_size) save_xyzwh(st, this, " xyzwh"); else save_xyz(st, this, " xyz"); if (label != 0) save_xy(st, label, " label_xy"); save_stereotype_property(st, warning); indent(-1); nl_indent(st); st << "end"; } }
void SdObjCanvas::save(QTextStream & st) const { if (mortal) st << " mortal"; save_xyz(st, this, " xyz"); if (life_line->is_masked()) st << " life_line_masked"; st << " life_line_z " << life_line->z(); }
void ArrowJunctionCanvas::save(Q3TextStream & st, bool, QString & warning) const { nl_indent(st); st << "arrowjunctioncanvas " << get_ident() << ' '; interface->save(st, TRUE, warning); nl_indent(st); save_xyz(st, this, " xyz"); save_xy(st, label, " label_xy"); }
void save_output() { if( xyz_file && (step % save_xyz_freq) == 0 ) save_xyz(); if( dcd_file && (step % save_dcd_freq) == 0 ) save_dcd(); if( enr_file && (step % save_enr_freq) == 0 ) save_energy(); if( (step % save_rst_freq) == 0 ) restart_write( rst_filename );/* must be last */ }
void SdLostFoundMsgSupportCanvas::save(QTextStream & st, bool ref, QString &) const { if (ref) st << "lostfoundmsgsupport_ref " << get_ident(); else { nl_indent(st); st << "lostfoundmsgsupport " << get_ident(); save_xyz(st, this, " xyz"); } }
void HubCanvas::save(QTextStream & st, bool ref, QString &) const { if (ref) st << "hubcanvas_ref " << get_ident(); else { nl_indent(st); st << "hubcanvas " << get_ident(); save_xyz(st, this, " xyz"); } }
void ImageCanvas::save(QTextStream & st, bool ref, QString &) const { if (ref) { st << "image_ref " << get_ident(); } else { nl_indent(st); st << "image " << get_ident() << ' '; save_string(fromUnicode(path), st); save_xyz(st, this, " xyz"); st << " end"; } }
void LabelCanvas::save(QTextStream & st, bool, QString &) const { st << "label "; save_string(text().toLatin1().constData(), st); if (font().bold()) st << " bold"; if (font().italic()) st << " italic"; if (font().underline()) st << " underlined"; save_xyz(st, this, " xyz"); }
void ParameterSetCanvas::save(QTextStream & st, bool ref, QString & warning) const { if (ref) { st << "parametersetcanvas_ref " << get_ident() << " // " << browser_node->full_name(); } else { nl_indent(st); st << "parametersetcanvas " << get_ident() << ' '; browser_node->save(st, TRUE, warning); nl_indent(st); if (itscolor != UmlDefaultColor) st << " color " << stringify(itscolor); save_xyz(st, this, " xyz"); save_stereotype_property(st, warning); nl_indent(st); st << "end"; } }
void UcClassCanvas::save(Q3TextStream & st, bool ref, QString & warning) const { if (ref) st << "classcanvas_ref " << get_ident() << " // " << browser_node->get_name(); else { nl_indent(st); st << "classcanvas " << get_ident() << ' '; browser_node->save(st, TRUE, warning); indent(+1); settings.save(st); nl_indent(st); if (itscolor != UmlDefaultColor) st << "color " << stringify(itscolor) << ' '; save_xyz(st, this, "xyz"); save_stereotype_property(st, warning); indent(-1); nl_indent(st); st << "end"; } }
void SdMsgBaseCanvas::save(QTextStream & st, QString & warning) const { nl_indent(st); st << "to "; dest->save(st, TRUE, warning); nl_indent(st); #ifdef FORCE_INT_COORD // note : << float bugged in Qt 3.3.3 st << "yz " << (int) y() << ' ' << (int) z(); #else QString sy, sz; st << "yz " << sy.setNum(y()) << ' ' << sz.setNum(z()); #endif if (msg != 0) { // not a lost, dest is duration if (msg->deletedp()) { warning += QString("<b>") + the_canvas()->browser_diagram()->full_name() + "</b> reference the class <b>" + ((SdDurationCanvas *) dest)->get_line()->get_obj()->get_class()->full_name() + "</b> deleted operation <b>" + msg->definition(TRUE, FALSE) + "</b><br>\n<br>\n"; if (warning[0] == '!') { st << " msg "; msg->save(st, TRUE, warning); } else { st << " explicitmsg "; save_string(msg->get_browser_node()->get_name(), st); } } else { st << " msg "; msg->save(st, TRUE, warning); } } else if (! explicit_msg.isEmpty()) { st << " explicitmsg "; save_string(explicit_msg, st); } else st << " unspecifiedmsg"; if (stereotype != 0) { nl_indent(st); st << "stereotype "; save_string(stereotype->get_name(), st); save_xyz(st, stereotype, " xyz"); } nl_indent(st); st << "show_full_operations_definition " << stringify(show_full_oper) << " drawing_language " << stringify(drawing_language) << " show_context_mode " << stringify(show_context_mode); if (label != 0) { if (! args.isEmpty()) { nl_indent(st); st << "args "; save_string(args, st); } nl_indent(st); save_xy(st, label, "label_xy"); } }
int main(int argc, char **argv) { #ifdef _OPENMP printf("ERKALE - Geometry optimization from Hel, OpenMP version, running on %i cores.\n",omp_get_max_threads()); #else printf("ERKALE - Geometry optimization from Hel, serial version.\n"); #endif print_copyright(); print_license(); #ifdef SVNRELEASE printf("At svn revision %s.\n\n",SVNREVISION); #endif print_hostname(); if(argc!=2) { printf("Usage: $ %s runfile\n",argv[0]); return 0; } // Initialize libint init_libint_base(); // Initialize libderiv init_libderiv_base(); Timer tprog; tprog.print_time(); // Parse settings Settings set; set.add_scf_settings(); set.add_string("SaveChk","File to use as checkpoint","erkale.chk"); set.add_string("LoadChk","File to load old results from",""); set.add_bool("ForcePol","Force polarized calculation",false); set.add_bool("FreezeCore","Freeze the atomic cores?",false); set.add_string("Optimizer","Optimizer to use: CGFR, CGPR, BFGS, BFGS2 (default), SD","BFGS2"); set.add_int("MaxSteps","Maximum amount of geometry steps",256); set.add_string("Criterion","Convergence criterion to use: LOOSE, NORMAL, TIGHT, VERYTIGHT","NORMAL"); set.add_string("OptMovie","xyz movie to store progress in","optimize.xyz"); set.add_string("Result","File to save optimized geometry in","optimized.xyz"); set.set_string("Logfile","erkale_geom.log"); set.parse(std::string(argv[1]),true); set.print(); bool verbose=set.get_bool("Verbose"); int maxiter=set.get_int("MaxSteps"); std::string optmovie=set.get_string("OptMovie"); std::string result=set.get_string("Result"); // Interpret optimizer enum minimizer alg; std::string method=set.get_string("Optimizer"); if(stricmp(method,"CGFR")==0) alg=gCGFR; else if(stricmp(method,"CGPR")==0) alg=gCGPR; else if(stricmp(method,"BFGS")==0) alg=gBFGS; else if(stricmp(method,"BFGS2")==0) alg=gBFGS2; else if(stricmp(method,"SD")==0) alg=gSD; else { ERROR_INFO(); throw std::runtime_error("Unknown optimization method.\n"); } // Interpret optimizer enum convergence crit; method=set.get_string("Criterion"); if(stricmp(method,"LOOSE")==0) crit=LOOSE; else if(stricmp(method,"NORMAL")==0) crit=NORMAL; else if(stricmp(method,"TIGHT")==0) crit=TIGHT; else if(stricmp(method,"VERYTIGHT")==0) crit=VERYTIGHT; else { ERROR_INFO(); throw std::runtime_error("Unknown optimization method.\n"); } // Redirect output? std::string logfile=set.get_string("Logfile"); if(stricmp(logfile,"stdout")!=0) { // Redirect stdout to file FILE *outstream=freopen(logfile.c_str(),"w",stdout); if(outstream==NULL) { ERROR_INFO(); throw std::runtime_error("Unable to redirect output!\n"); } else fprintf(stderr,"\n"); } // Read in atoms. std::string atomfile=set.get_string("System"); const std::vector<atom_t> origgeom=load_xyz(atomfile); std::vector<atom_t> atoms(origgeom); // Are any atoms fixed? std::vector<size_t> dofidx; for(size_t i=0;i<atoms.size();i++) { bool fixed=false; if(atoms[i].el.size()>3) if(stricmp(atoms[i].el.substr(atoms[i].el.size()-3),"-Fx")==0) { fixed=true; atoms[i].el=atoms[i].el.substr(0,atoms[i].el.size()-3); } // Add to degrees of freedom if(!fixed) dofidx.push_back(i); } // Read in basis set BasisSetLibrary baslib; std::string basfile=set.get_string("Basis"); baslib.load_gaussian94(basfile); printf("\n"); // Save to output save_xyz(atoms,"Initial configuration",optmovie,false); // Minimizer options opthelper_t pars; pars.atoms=atoms; pars.baslib=baslib; pars.set=set; pars.dofidx=dofidx; /* Starting point */ gsl_vector *x = gsl_vector_alloc (3*dofidx.size()); for(size_t i=0;i<dofidx.size();i++) { gsl_vector_set(x,3*i,atoms[dofidx[i]].x); gsl_vector_set(x,3*i+1,atoms[dofidx[i]].y); gsl_vector_set(x,3*i+2,atoms[dofidx[i]].z); } // GSL status int status; const gsl_multimin_fdfminimizer_type *T; gsl_multimin_fdfminimizer *s; gsl_multimin_function_fdf minimizer; minimizer.n = x->size; minimizer.f = calc_E; minimizer.df = calc_f; minimizer.fdf = calc_Ef; minimizer.params = (void *) &pars; if(alg==gCGFR) { T = gsl_multimin_fdfminimizer_conjugate_fr; if(verbose) printf("Using Fletcher-Reeves conjugate gradients.\n"); } else if(alg==gCGPR) { T = gsl_multimin_fdfminimizer_conjugate_pr; if(verbose) printf("Using Polak-Ribière conjugate gradients.\n"); } else if(alg==gBFGS) { T = gsl_multimin_fdfminimizer_vector_bfgs; if(verbose) printf("Using the BFGS minimizer.\n"); } else if(alg==gBFGS2) { T = gsl_multimin_fdfminimizer_vector_bfgs2; if(verbose) printf("Using the BFGS2 minimizer.\n"); } else if(alg==gSD) { T = gsl_multimin_fdfminimizer_steepest_descent; if(verbose) printf("Using the steepest descent minimizer.\n"); } else { ERROR_INFO(); throw std::runtime_error("Unsupported minimizer\n"); } // Run an initial calculation double oldE=calc_E(x,minimizer.params); // Turn off verbose setting pars.set.set_bool("Verbose",false); // and load from old checkpoint pars.set.set_string("LoadChk",pars.set.get_string("SaveChk")); // Initialize minimizer s = gsl_multimin_fdfminimizer_alloc (T, minimizer.n); // Use initial step length of 0.02 bohr, and a line search accuracy // 1e-1 (recommended in the GSL manual for BFGS) gsl_multimin_fdfminimizer_set (s, &minimizer, x, 0.02, 1e-1); // Store old force arma::mat oldf=interpret_force(s->gradient); fprintf(stderr,"Geometry optimizer initialized in %s.\n",tprog.elapsed().c_str()); fprintf(stderr,"Entering minimization loop with %s optimizer.\n",set.get_string("Optimizer").c_str()); fprintf(stderr,"%4s %16s %10s %10s %9s %9s %9s %9s %s\n","iter","E","dE","dE/dEproj","disp max","disp rms","f max","f rms", "titer"); std::vector<atom_t> oldgeom(atoms); bool convd=false; int iter; for(iter=1;iter<=maxiter;iter++) { printf("\nGeometry iteration %i\n",(int) iter); fflush(stdout); Timer titer; status = gsl_multimin_fdfminimizer_iterate (s); if (status) { fprintf(stderr,"GSL encountered error: \"%s\".\n",gsl_strerror(status)); break; } // New geometry is std::vector<atom_t> geom=get_atoms(s->x,pars); // Calculate displacements double dmax, drms; get_displacement(geom, oldgeom, dmax, drms); // Calculate projected change of energy double dEproj=calculate_projection(geom,oldgeom,oldf,pars.dofidx); // Actual change of energy is double dE=s->f - oldE; // Switch geometries oldgeom=geom; // Save old force // Get forces double fmax, frms; get_forces(s->gradient, fmax, frms); // Save geometry step char comment[80]; sprintf(comment,"Step %i",(int) iter); save_xyz(get_atoms(s->x,pars),comment,optmovie,true); // Check convergence bool fmaxconv=false, frmsconv=false; bool dmaxconv=false, drmsconv=false; switch(crit) { case(LOOSE): if(fmax < 2.5e-3) fmaxconv=true; if(frms < 1.7e-3) frmsconv=true; if(dmax < 1.0e-2) dmaxconv=true; if(drms < 6.7e-3) drmsconv=true; break; case(NORMAL): if(fmax < 4.5e-4) fmaxconv=true; if(frms < 3.0e-4) frmsconv=true; if(dmax < 1.8e-3) dmaxconv=true; if(drms < 1.2e-3) drmsconv=true; break; case(TIGHT): if(fmax < 1.5e-5) fmaxconv=true; if(frms < 1.0e-5) frmsconv=true; if(dmax < 6.0e-5) dmaxconv=true; if(drms < 4.0e-5) drmsconv=true; break; case(VERYTIGHT): if(fmax < 2.0e-6) fmaxconv=true; if(frms < 1.0e-6) frmsconv=true; if(dmax < 6.0e-6) dmaxconv=true; if(drms < 4.0e-6) drmsconv=true; break; default: ERROR_INFO(); throw std::runtime_error("Not implemented!\n"); } // Converged? const static char cconv[]=" *"; double dEfrac; if(dEproj!=0.0) dEfrac=dE/dEproj; else dEfrac=0.0; fprintf(stderr,"%4d % 16.8f % .3e % .3e %.3e%c %.3e%c %.3e%c %.3e%c %s\n", (int) iter, s->f, dE, dEfrac, dmax, cconv[dmaxconv], drms, cconv[drmsconv], fmax, cconv[fmaxconv], frms, cconv[frmsconv], titer.elapsed().c_str()); fflush(stderr); convd=dmaxconv && drmsconv && fmaxconv && frmsconv; if(convd) { fprintf(stderr,"Converged.\n"); break; } // Store old energy oldE=s->f; // Store old force oldf=interpret_force(s->gradient); } if(convd) save_xyz(get_atoms(s->x,pars),"Optimized geometry",result); gsl_multimin_fdfminimizer_free (s); gsl_vector_free (x); if(iter==maxiter && !convd) { printf("Geometry convergence was not achieved!\n"); } printf("Running program took %s.\n",tprog.elapsed().c_str()); return 0; }