text: /* Copyright 2001, 2019 IBM Corporation
   *
   * Redistribution and use in source and binary forms, with or without modification, are permitted provided that the 
   * following conditions are met:
   *
   * 1. Redistributions of source code must retain the above copyright notice, this list of conditions and the 
   * following disclaimer.
   *
   * 2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the 
   * following disclaimer in the documentation and/or other materials provided with the distribution.
   *
   * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, 
   * INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE 
   * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, 
   * SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 
   * SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, 
   * WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE 
   * USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
   */
   void AtomToFragmentVirialCorrection ( 
          MDVM &aMDVM
          )
  {
    XYZ fragmentVirial;
    fragmentVirial.Zero();      
  
    for( int SiteIndex = 0; SiteIndex < aMDVM.GetFragmentSiteCount(); SiteIndex++ )
      {
  ///        XYZ force            = aMDVM.GetImpulse( SiteIndex );
          XYZ force            = aMDVM.GetForce( SiteIndex );
          XYZ siteDisplacement = aMDVM.GetPosition( SiteIndex ) - aMDVM.GetCenterOfMassPosition(); 
          fragmentVirial.mX  += force.mX * siteDisplacement.mX;
          fragmentVirial.mY  += force.mY * siteDisplacement.mY;
          fragmentVirial.mZ  += force.mZ * siteDisplacement.mZ;
      }
      aMDVM.ReportVirial( -fragmentVirial );
  ///    aMDVM.ReportVirialImpulse( -fragmentVirial );
  
    return;
  }
  