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/* |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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#define G_THERM_INT_LAMBDA 50 |
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#define G_THERM_INT_K 51 |
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#define G_FORCEFIELD_VARIANT 52 |
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|
115 |
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#define G_FORCEFIELD_FILENAME 53 |
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Globals::Globals(){ |
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initalize(); |
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} |
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addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
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addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
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addHash( "forceFieldVariant", G_FORCEFIELD_VARIANT); |
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addHash( "forceFieldFileName", G_FORCEFIELD_FILENAME); |
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strcpy( mixingRule,"standard"); //default mixing rules to standard. |
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usePBC = 1; //default periodic boundry conditions to on |
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useRF = 0; |
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have_thermodynamic_integration_lambda = 0; |
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have_thermodynamic_integration_k = 0; |
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have_forcefield_variant = 0; |
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have_forcefield_filename = 0; |
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|
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} |
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return 0; |
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break; |
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// add more token cases here. |
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|
1741 |
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case G_FORCEFIELD_FILENAME: |
1742 |
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if( the_type == STRING ){ |
1743 |
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strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); |
1744 |
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have_forcefield_filename = 1; |
1745 |
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return 1; |
1746 |
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} |
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|
1748 |
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the_event->err_msg = |
1749 |
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strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); |
1750 |
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return 0; |
1751 |
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break; |
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// add more token cases here. |
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} |
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} |
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