//////////////////////////////////////////////////////////////////////////////// // // Copyright (c) 2008 The Regents of the University of California // // This file is part of Qbox // // Qbox is distributed under the terms of the GNU General Public License // as published by the Free Software Foundation, either version 2 of // the License, or (at your option) any later version. // See the file COPYING in the root directory of this distribution // or . // //////////////////////////////////////////////////////////////////////////////// // // AtomsDyn.h // //////////////////////////////////////////////////////////////////////////////// // $Id: AtomsDyn.h,v 1.7 2009-04-30 22:22:23 fgygi Exp $ #ifndef ATOMSDYN_H #define ATOMSDYN_H #include #include #include #include #include "Sample.h" class AtomsDyn : public Var { Sample *s; public: const char *name ( void ) const { return "atoms_dyn"; }; int set ( int argc, char **argv ) { if ( argc != 2 ) { if ( ui->onpe0() ) cout << " atoms_dyn takes only one value" << endl; return 1; } string v = argv[1]; if ( !( v == "LOCKED" || v == "SD" || v == "SDA" || v == "CG" || v == "MD" || v == "BMD" ) ) { if ( ui->onpe0() ) cout << " atoms_dyn must be LOCKED, SD, SDA, CG, MD or BMD" << endl; return 1; } s->ctrl.atoms_dyn = v; return 0; } string print (void) const { ostringstream st; st.setf(ios::left,ios::adjustfield); st << setw(10) << name() << " = "; st.setf(ios::right,ios::adjustfield); st << setw(10) << s->ctrl.atoms_dyn; return st.str(); } AtomsDyn(Sample *sample) : s(sample) { s->ctrl.atoms_dyn = "LOCKED"; }; }; #endif