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root/OpenMD/trunk/src/brains/SimInfo.hpp
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Comparing trunk/src/brains/SimInfo.hpp (file contents):
Revision 1983 by gezelter, Tue Apr 15 20:36:19 2014 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 UTC

# Line 434 | Line 434 | namespace OpenMD{
434          
435      bool getCalcBoxDipole() {
436        return calcBoxDipole_;
437 +    }
438 +    bool getCalcBoxQuadrupole() {
439 +      return calcBoxQuadrupole_;
440      }
441  
442      bool getUseAtomicVirial() {
# Line 503 | Line 506 | namespace OpenMD{
506  
507      /** fill up the simtype struct and other simulation-related variables */
508      void setupSimVariables();
506 –
509  
508 –    /** Determine if we need to accumulate the simulation box dipole */
509 –    void setupAccumulateBoxDipole();
510  
511      /** Calculates the number of degress of freedom in the whole system */
512      void calcNdf();
# Line 680 | Line 680 | namespace OpenMD{
680      
681      bool calcBoxDipole_; /**< flag to indicate whether or not we calculate
682                              the simulation box dipole moment */
683 +    bool calcBoxQuadrupole_; /**< flag to indicate whether or not we calculate
684 +                                the simulation box quadrupole moment */
685      
686      bool useAtomicVirial_; /**< flag to indicate whether or not we use
687                                Atomic Virials to calculate the pressure */

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