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root/OpenMD/trunk/src/brains/SimInfo.hpp
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Comparing trunk/src/brains/SimInfo.hpp (file contents):
Revision 1929 by gezelter, Mon Aug 19 13:12:00 2013 UTC vs.
Revision 2022 by gezelter, Fri Sep 26 22:22:28 2014 UTC

# Line 149 | Line 149 | namespace OpenMD{
149        return nGlobalRigidBodies_;
150      }
151  
152 <    int getNGlobalConstraints();
152 >    /** Returns the number of global bonds */        
153 >    unsigned int getNGlobalBonds(){
154 >      return nGlobalBonds_;
155 >    }
156 >
157 >    /** Returns the number of global bends */        
158 >    unsigned int getNGlobalBends() {
159 >      return nGlobalBends_;
160 >    }
161 >
162 >    /** Returns the number of global torsions */        
163 >    unsigned int getNGlobalTorsions() {
164 >      return nGlobalTorsions_;
165 >    }
166 >
167 >    /** Returns the number of global inversions */        
168 >    unsigned int getNGlobalInversions() {
169 >      return nGlobalInversions_;
170 >    }
171 >
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 181 | Line 204 | namespace OpenMD{
204        return nTorsions_;
205      }
206  
207 <    /** Returns the number of local torsions */        
207 >    /** Returns the number of local inversions */        
208      unsigned int getNInversions() {
209        return nInversions_;
210      }
# Line 412 | 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 482 | Line 508 | namespace OpenMD{
508      void setupSimVariables();
509  
510  
485 –    /** Determine if we need to accumulate the simulation box dipole */
486 –    void setupAccumulateBoxDipole();
487 –
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 519 | Line 543 | namespace OpenMD{
543      int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */
544      int nGlobalRigidBodies_;       /**< number of rigid bodies in this system (GLOBAL) */
545      int nGlobalFluctuatingCharges_;/**< number of fluctuating charges in this system (GLOBAL) */
546 <    
547 <      
546 >    int nGlobalBonds_;              /**< number of bonds in the system */
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 >    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 651 | 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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