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root/OpenMD/trunk/src/brains/SimInfo.hpp
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Comparing trunk/src/brains/SimInfo.hpp (file contents):
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 UTC

# Line 169 | Line 169 | namespace OpenMD{
169        return nGlobalInversions_;
170      }
171  
172 <    int getNGlobalConstraints();
172 >    unsigned int getNGlobalConstraints() {
173 >      if (!hasNGlobalConstraints_) calcNConstraints();
174 >      return nGlobalConstraints_;
175 >    }
176      /**
177       * Returns the number of local molecules.
178       * @return the number of local molecules
# Line 432 | Line 435 | namespace OpenMD{
435      bool getCalcBoxDipole() {
436        return calcBoxDipole_;
437      }
438 +    bool getCalcBoxQuadrupole() {
439 +      return calcBoxQuadrupole_;
440 +    }
441  
442      bool getUseAtomicVirial() {
443        return useAtomicVirial_;
# Line 500 | Line 506 | namespace OpenMD{
506  
507      /** fill up the simtype struct and other simulation-related variables */
508      void setupSimVariables();
503 –
509  
505 –    /** Determine if we need to accumulate the simulation box dipole */
506 –    void setupAccumulateBoxDipole();
510  
511      /** Calculates the number of degress of freedom in the whole system */
512      void calcNdf();
513      void calcNdfRaw();
514      void calcNdfTrans();
515 +    void calcNConstraints();
516  
517      /**
518       * Adds molecule stamp and the total number of the molecule with
# Line 543 | Line 547 | namespace OpenMD{
547      int nGlobalBends_;              /**< number of bends in the system */
548      int nGlobalTorsions_;           /**< number of torsions in the system */
549      int nGlobalInversions_;         /**< number of inversions in the system */
550 <      
550 >    int nGlobalConstraints_;        /**< number of constraints in the system */
551 >    bool hasNGlobalConstraints_;
552 >
553      /// Degress of freedom
554      int ndf_;          /**< number of degress of freedom (excludes constraints) (LOCAL) */
555      int ndfLocal_;     /**< number of degrees of freedom (LOCAL, excludes constraints) */
# Line 674 | 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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