AngleCmd.h 3.44 KB
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////////////////////////////////////////////////////////////////////////////////
//
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// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
//
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// Qbox is distributed under the terms of the GNU General Public License
// as published by the Free Software Foundation, either version 2 of
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// the License, or (at your option) any later version.
// See the file COPYING in the root directory of this distribution
// or <http://www.gnu.org/licenses/>.
//
////////////////////////////////////////////////////////////////////////////////
//
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// AngleCmd.h:
//
////////////////////////////////////////////////////////////////////////////////

#ifndef ANGLECMD_H
#define ANGLECMD_H

#include <iostream>
#include "UserInterface.h"
#include "Sample.h"
#include <cstdlib>

class AngleCmd : public Cmd
{
  public:

  Sample *s;

  AngleCmd(Sample *sample) : s(sample) {};

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  const char *name(void) const { return "angle"; }
  const char *help_msg(void) const
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  {
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    return
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    "\n angle\n\n"
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    " syntax: angle [-pbc] name1 name2 name3\n\n"
    "   The angle command prints the angle defined by three atoms.\n"
    "   If the -pbc option is used, the angle is computed using the\n"
    "   nearest atoms taking into account periodic boundary conditions.\n\n";
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  }

  int action(int argc, char **argv)
  {
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    if ( ! ( argc == 4 || argc == 5 ) )
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    {
      if ( ui->onpe0() )
      {
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        cout << " use: angle [-pbc] name1 name2 name3" << endl;
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      }
      return 1;
    }
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    string name1, name2, name3;
    bool use_pbc = false;

    if ( argc == 4 )
    {
      name1 = argv[1];
      name2 = argv[2];
      name3 = argv[3];
    }
    if ( argc == 5 )
    {
      if ( strcmp(argv[1],"-pbc") )
      {
        if ( ui->onpe0() )
        {
          cout << " use: angle [-pbc] name1 name2 name3" << endl;
        }
        return 1;
      }
      use_pbc = true;
      name1 = argv[2];
      name2 = argv[3];
      name3 = argv[4];
    }

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    Atom* a1 = s->atoms.findAtom(name1);
    Atom* a2 = s->atoms.findAtom(name2);
    Atom* a3 = s->atoms.findAtom(name3);
    if ( a1 == 0 || a2 == 0 || a3 == 0 )
    {
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      if ( ui->onpe0() )
      {
        if ( a1 == 0 )
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          cout << " AngleCmd: atom " << name1 << " not defined" << endl;
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        if ( a2 == 0 )
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          cout << " AngleCmd: atom " << name2 << " not defined" << endl;
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        if ( a3 == 0 )
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          cout << " AngleCmd: atom " << name3 << " not defined" << endl;
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      }
      return 1;
    }
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    if ( a1 == a2 || a2 == a3 || a3 == a1 )
    {
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      if ( ui->onpe0() )
      {
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        cout << " AngleCmd: replicated atoms in " << name1
             << " " << name2 << " " << name3 << endl;
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      }
      return 1;
    }
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    if ( ui->onpe0() )
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    {
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      D3vector r12(a1->position()-a2->position());
      D3vector r32(a3->position()-a2->position());
      if ( norm2(r12) == 0.0 || norm2(r32) == 0.0 )
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      {
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        cout << " AngleCmd: atoms are too close" << endl;
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        return 1;
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      }
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      if ( use_pbc )
      {
        const UnitCell& cell = s->wf.cell();
        cell.fold_in_ws(r12);
        cell.fold_in_ws(r32);
      }
      const double sp = normalized(r12) * normalized(r32);
      const double c = max(-1.0,min(1.0,sp));
      const double a = (180.0/M_PI)*acos(c);
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      cout.setf(ios::fixed,ios::floatfield);
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      cout << " angle " << name1 << "-" << name2  << "-" << name3
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           << ": "
           << setprecision(3)
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           << a << " (deg)" << endl;
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    }
    return 0;
  }
};
#endif