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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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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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|
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< |
#include "Globals.hpp" |
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#include "simError.h" |
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#include "io/Globals.hpp" |
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#include "utils/simError.h" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#include "io/mpiBASS.h" |
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#endif // is_mpi |
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|
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/* |
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* The following section lists all of the defined tokens for the |
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* gloabal assignment statements. All are prefixed with a G_ to avoid |
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* global assignment statements. All are prefixed with a G_ to avoid |
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* stepping on any previously defined enumerations. |
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* |
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* NOTE: tokens start at 1, 0 is a resrved token number |
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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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#define G_FORCEFIELD_FILENAME 53 |
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#define G_THERM_INT_DIST_SPRING 54 |
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#define G_THERM_INT_THETA_SPRING 55 |
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#define G_THERM_INT_OMEGA_SPRING 56 |
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|
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Globals::Globals(){ |
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initalize(); |
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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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addHash( "thermIntDistSpringConst", G_THERM_INT_DIST_SPRING); |
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addHash( "thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING); |
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addHash( "thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING); |
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|
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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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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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|
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have_forcefield_filename = 0; |
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have_dist_spring_constant = 0; |
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have_theta_spring_constant = 0; |
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have_omega_spring_constant = 0; |
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} |
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int Globals::newComponent( event* the_event ){ |
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|
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case STRING: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not a double or int.\n" ); |
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strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); |
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return 1; |
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break; |
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|
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case DOUBLE: |
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minimizer_writefrq= the_event->evt.asmt.rhs.dval; |
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have_minimizer_writefrq = 1; |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); |
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return 1; |
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break; |
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|
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|
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case STRING: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not a double or int.\n" ); |
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strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); |
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return 1; |
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break; |
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|
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case DOUBLE: |
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minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval; |
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have_minimizer_ls_maxiteration = 1; |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); |
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return 1; |
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break; |
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|
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return 0; |
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break; |
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} |
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break; |
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break; |
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|
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case G_FORCEFIELD_VARIANT: |
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if( the_type == STRING ){ |
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strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval ); |
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return 0; |
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break; |
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// add more token cases here. |
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|
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case G_FORCEFIELD_FILENAME: |
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if( the_type == STRING ){ |
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strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); |
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have_forcefield_filename = 1; |
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return 1; |
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} |
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|
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); |
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return 0; |
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break; |
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|
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case G_THERM_INT_DIST_SPRING: |
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switch( the_type ){ |
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|
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case STRING: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" ); |
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return 1; |
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break; |
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|
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case DOUBLE: |
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therm_int_dist_spring = the_event->evt.asmt.rhs.dval; |
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have_dist_spring_constant = 1; |
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return 1; |
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break; |
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|
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case INT: |
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therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval; |
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have_dist_spring_constant = 1; |
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return 1; |
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break; |
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|
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default: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" ); |
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return 0; |
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break; |
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} |
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break; |
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|
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case G_THERM_INT_THETA_SPRING: |
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switch( the_type ){ |
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|
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case STRING: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" ); |
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return 1; |
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break; |
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|
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case DOUBLE: |
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therm_int_theta_spring = the_event->evt.asmt.rhs.dval; |
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have_theta_spring_constant = 1; |
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return 1; |
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break; |
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|
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case INT: |
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therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval; |
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have_theta_spring_constant = 1; |
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return 1; |
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break; |
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|
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default: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" ); |
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return 0; |
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break; |
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} |
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break; |
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|
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case G_THERM_INT_OMEGA_SPRING: |
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switch( the_type ){ |
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|
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case STRING: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" ); |
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return 1; |
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break; |
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|
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case DOUBLE: |
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therm_int_omega_spring = the_event->evt.asmt.rhs.dval; |
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have_omega_spring_constant = 1; |
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return 1; |
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break; |
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|
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case INT: |
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therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval; |
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have_omega_spring_constant = 1; |
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return 1; |
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break; |
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|
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default: |
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the_event->err_msg = |
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strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" ); |
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return 0; |
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break; |
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} |
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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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