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Revision 1613 by gezelter, Thu Aug 18 20:18:19 2011 UTC vs.
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
44 < * @file SimCreatorr.hpp
44 > * @file SimCreator.hpp
45   * @author tlin
46   * @date 11/02/2004
47   * @time 12:126am
# Line 89 | Line 90 | namespace OpenMD {
90  
91      /** create the molecules belong to current processor*/
92      virtual void createMolecules(SimInfo* info);
93 +
94 +    /**
95 +     * Figure out the data storage layout based on what kinds of
96 +     * objects are being simulated
97 +     */
98 +    int computeStorageLayout(SimInfo* info);
99      
100      /**
101       * Sets the global index for atoms, rigidbodies and cutoff groups

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