Changes in src/Legacy/oldmenu.cpp [bdc91e:35b698]
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src/Legacy/oldmenu.cpp
rbdc91e r35b698 10 10 11 11 #include "Legacy/oldmenu.hpp" 12 #include "analysis_bonds.hpp"13 12 #include "analysis_correlation.hpp" 14 13 #include "World.hpp" … … 510 509 Log() << Verbose(0) << " f - calculate temperature from current velocity" << endl; 511 510 Log() << Verbose(0) << " g - output all temperatures per step from velocities" << endl; 512 Log() << Verbose(0) << " h - count the number of hydrogen bonds" << endl;513 511 Log() << Verbose(0) << "all else - go back" << endl; 514 512 Log() << Verbose(0) << "===============================================" << endl; … … 576 574 const LinkedCell *LCList = NULL; 577 575 LCList = new LinkedCell(mol, 10.); 578 Boundaries *BoundaryPoints = NULL; 579 FindConvexBorder(mol, BoundaryPoints TesselStruct, LCList, NULL); 576 FindConvexBorder(mol, TesselStruct, LCList, NULL); 580 577 double clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration); 581 578 Log() << Verbose(0) << "The tesselated surface area is " << clustervolume << "." << endl;\ … … 600 597 output->close(); 601 598 delete(output); 602 }603 break;604 case 'h':605 {606 int Z1;607 cout << "Please enter first interface element: ";608 cin >> Z1;609 const element * InterfaceElement = World::getInstance().getPeriode()->FindElement(Z1);610 int Z2;611 cout << "Please enter second interface element: ";612 cin >> Z2;613 const element * InterfaceElement2 = World::getInstance().getPeriode()->FindElement(Z2);614 cout << endl << "There are " << CountHydrogenBridgeBonds(World::getInstance().getMolecules(), InterfaceElement, InterfaceElement2) << " hydrogen bridges with connections to " << (InterfaceElement != 0 ? InterfaceElement->name : "None") << " and " << (InterfaceElement2 != 0 ? InterfaceElement2->name : "None") << "." << endl;615 599 } 616 600 break;
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