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root/OpenMD/branches/development/src/brains/SimCreator.hpp
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Comparing branches/development/src/brains/SimCreator.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1808 by gezelter, Mon Oct 22 20:42:10 2012 UTC

# Line 41 | Line 41
41   */
42  
43   /**
44 < * @file SimCreatorr.hpp
44 > * @file SimCreator.hpp
45   * @author tlin
46   * @date 11/02/2004
47 – * @time 12:126am
47   * @version 1.0
48   */
49  
# Line 55 | Line 54
54   #include "primitives/Molecule.hpp"
55   #include "brains/SimInfo.hpp"
56   #include "io/Globals.hpp"
57 < #include "UseTheForce/ForceField.hpp"
57 > #include "brains/ForceField.hpp"
58  
59   namespace OpenMD {
60  
# Line 74 | Line 73 | namespace OpenMD {
73      /**
74       * Setup Simulation
75       * @return a pointer to SimInfo
76 <     * @param mdfile the meta-data file name
76 >     * @param mdFileName the meta-data file name
77 >     * @param loadInitCoords should the initial coordinates be loaded from a file?
78       */
79      SimInfo* createSim(const std::string & mdFileName, bool loadInitCoords = true);
80          
# Line 82 | Line 82 | namespace OpenMD {
82          
83      /**
84       * Parses the meta-data file
85 <     * @param mdfile
86 <     * @return simParams
85 >     * @param mdFileName the meta-data file name
86 >     * @param rawMetaData the raw meta-data stream
87 >     * @param mdFileVersion the version of code used to create the meta-data file
88 >     * @param metaDataStartingLine the starting line of the meta-data block
89 >     * @return a pointer to the simulation parameters in a #Globals object
90       */
91      Globals*  parseFile(std::istream& rawMetaData, const std::string& mdFileName, int mdFileVersion, int metaDataStartingLine);
92  
93  
94      /** create the molecules belong to current processor*/
95      virtual void createMolecules(SimInfo* info);
96 +
97 +    /**
98 +     * Figure out the data storage layout based on what kinds of
99 +     * objects are being simulated
100 +     */
101 +    int computeStorageLayout(SimInfo* info);
102      
103      /**
104       * Sets the global index for atoms, rigidbodies and cutoff groups

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