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root/OpenMD/trunk/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
Revision 273 by tim, Tue Jan 25 17:45:23 2005 UTC

# Line 1 | Line 1
1 + /*
2 + * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 + *
4 + * The University of Notre Dame grants you ("Licensee") a
5 + * non-exclusive, royalty free, license to use, modify and
6 + * redistribute this software in source and binary code form, provided
7 + * that the following conditions are met:
8 + *
9 + * 1. Acknowledgement of the program authors must be made in any
10 + *    publication of scientific results based in part on use of the
11 + *    program.  An acceptable form of acknowledgement is citation of
12 + *    the article in which the program was described (Matthew
13 + *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + *    Parallel Simulation Engine for Molecular Dynamics,"
16 + *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + *
18 + * 2. Redistributions of source code must retain the above copyright
19 + *    notice, this list of conditions and the following disclaimer.
20 + *
21 + * 3. Redistributions in binary form must reproduce the above copyright
22 + *    notice, this list of conditions and the following disclaimer in the
23 + *    documentation and/or other materials provided with the
24 + *    distribution.
25 + *
26 + * This software is provided "AS IS," without a warranty of any
27 + * kind. All express or implied conditions, representations and
28 + * warranties, including any implied warranty of merchantability,
29 + * fitness for a particular purpose or non-infringement, are hereby
30 + * excluded.  The University of Notre Dame and its licensors shall not
31 + * be liable for any damages suffered by licensee as a result of
32 + * using, modifying or distributing the software or its
33 + * derivatives. In no event will the University of Notre Dame or its
34 + * licensors be liable for any lost revenue, profit or data, or for
35 + * direct, indirect, special, consequential, incidental or punitive
36 + * damages, however caused and regardless of the theory of liability,
37 + * arising out of the use of or inability to use software, even if the
38 + * University of Notre Dame has been advised of the possibility of
39 + * such damages.
40 + */
41 +
42   #include <stdlib.h>
43   #include <stdio.h>
44   #include <string.h>
# Line 71 | Line 112
112   #define G_THERM_INT_LAMBDA  50
113   #define G_THERM_INT_K       51
114   #define G_FORCEFIELD_VARIANT 52
115 <
115 > #define G_FORCEFIELD_FILENAME 53
116   Globals::Globals(){
117    initalize();
118   }
# Line 155 | Line 196 | void Globals::initalize(){
196    addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
197    addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
198    addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT);
199 <
199 >  addHash( "forceFieldFileName",                    G_FORCEFIELD_FILENAME);
200 >  
201    strcpy( mixingRule,"standard");  //default mixing rules to standard.
202    usePBC = 1; //default  periodic boundry conditions to on
203    useRF  = 0;
# Line 212 | Line 254 | void Globals::initalize(){
254    have_thermodynamic_integration_lambda = 0;
255    have_thermodynamic_integration_k = 0;
256    have_forcefield_variant = 0;
257 +  have_forcefield_filename = 0;
258  
259   }
260  
# Line 1389 | Line 1432 | int Globals::globalAssign( event* the_event ){
1432  
1433        case STRING:
1434          the_event->err_msg =
1435 <          strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not a double or int.\n" );
1435 >          strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
1436          return 1;
1437          break;
1438          
1439        case DOUBLE:
1440 <        minimizer_writefrq= the_event->evt.asmt.rhs.dval;
1441 <        have_minimizer_writefrq = 1;
1440 >        the_event->err_msg =
1441 >          strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
1442          return 1;
1443          break;
1444          
# Line 1505 | Line 1548 | int Globals::globalAssign( event* the_event ){
1548  
1549        case STRING:
1550          the_event->err_msg =
1551 <          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not a double or int.\n" );
1551 >          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1552          return 1;
1553          break;
1554          
1555        case DOUBLE:
1556 <        minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval;
1557 <        have_minimizer_ls_maxiteration = 1;
1556 >        the_event->err_msg =
1557 >          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
1558          return 1;
1559          break;
1560          
# Line 1694 | Line 1737 | int Globals::globalAssign( event* the_event ){
1737        return 0;
1738        break;      
1739        // add more token cases here.      
1740 +
1741 +    case G_FORCEFIELD_FILENAME:
1742 +      if( the_type == STRING ){
1743 +        strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
1744 +        have_forcefield_filename = 1;
1745 +        return 1;
1746 +      }
1747 +      
1748 +      the_event->err_msg =
1749 +        strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
1750 +      return 0;
1751 +      break;      
1752 +      // add more token cases here.      
1753      }
1754    }
1755    

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