# | 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 10 | Line 51 | |
51 | ||
52 | /* | |
53 | * The following section lists all of the defined tokens for the | |
54 | < | * gloabal assignment statements. All are prefixed with a G_ to avoid |
54 | > | * global assignment statements. All are prefixed with a G_ to avoid |
55 | * stepping on any previously defined enumerations. | |
56 | * | |
57 | * NOTE: tokens start at 1, 0 is a resrved token number | |
# | 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 | + | #define G_FORCEFIELD_FILENAME 53 |
116 | + | #define G_THERM_INT_DIST_SPRING 54 |
117 | + | #define G_THERM_INT_THETA_SPRING 55 |
118 | + | #define G_THERM_INT_OMEGA_SPRING 56 |
119 | + | #define G_SURFACETENSION 57 |
120 | + | #define G_PRINTPRESSURETENSOR 58 |
121 | + | #define G_COULOMBIC_CORRECTION 59 |
122 | + | #define G_DAMPING_ALPHA 60 |
123 | + | #define G_CUTOFFPOLICY 61 |
124 | ||
125 | Globals::Globals(){ | |
126 | initalize(); | |
# | Line 78 | Line 128 | Globals::~Globals(){ | |
128 | ||
129 | Globals::~Globals(){ | |
130 | int i; | |
81 | – | |
82 | – | for( i=0; i<hash_size; i++ ){ |
83 | – | if( command_table[i] != NULL ) delete command_table[i]; |
84 | – | } |
85 | – | delete[] command_table; |
86 | – | |
131 | if( components != NULL ){ | |
132 | for( i=0; i<n_components; i++ ) delete components[i]; | |
133 | delete[] components; | |
# | Line 93 | Line 137 | void Globals::initalize(){ | |
137 | void Globals::initalize(){ | |
138 | int i; | |
139 | ||
96 | – | hash_size = 23; |
97 | – | hash_shift = 4; |
98 | – | |
140 | components = NULL; | |
141 | ||
142 | < | command_table = new LinkedCommand*[hash_size]; |
143 | < | for( i=0; i<hash_size; i++ ) command_table[i] = NULL; |
144 | < | |
145 | < | addHash( "forceField", G_FORCEFIELD ); |
146 | < | addHash( "nComponents", G_NCOMPONENTS ); |
147 | < | addHash( "targetTemp", G_TARGETTEMP ); |
148 | < | addHash( "ensemble", G_ENSEMBLE ); |
149 | < | |
150 | < | addHash( "dt", G_DT ); |
151 | < | addHash( "runTime", G_RUNTIME ); |
152 | < | |
153 | < | addHash( "initialConfig", G_INITIALCONFIG ); |
154 | < | addHash( "finalConfig", G_FINALCONFIG ); |
155 | < | addHash( "nMol", G_NMOL ); |
156 | < | addHash( "density", G_DENSITY ); |
157 | < | addHash( "box", G_BOX ); |
158 | < | addHash( "boxX", G_BOXX ); |
159 | < | addHash( "boxY", G_BOXY ); |
160 | < | addHash( "boxZ", G_BOXZ ); |
161 | < | addHash( "sampleTime", G_SAMPLETIME ); |
162 | < | addHash( "resetTime", G_RESETTIME ); |
163 | < | addHash( "statusTime", G_STATUSTIME ); |
164 | < | addHash( "cutoffRadius", G_RCUT ); |
165 | < | addHash( "switchingRadius", G_RSW ); |
166 | < | addHash( "dielectric", G_DIELECTRIC ); |
167 | < | addHash( "tempSet", G_TEMPSET ); |
168 | < | addHash( "thermalTime", G_THERMALTIME ); |
169 | < | addHash( "mixingRule", G_MIXINGRULE); |
170 | < | addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
171 | < | addHash( "useReactionField", G_USERF ); |
172 | < | addHash( "targetPressure", G_TARGETPRESSURE); |
173 | < | addHash( "tauThermostat", G_TAUTHERMOSTAT); |
174 | < | addHash( "tauBarostat", G_TAUBAROSTAT); |
175 | < | addHash( "zconsTime", G_ZCONSTIME); |
176 | < | addHash( "nZconstraints", G_NZCONSTRAINTS); |
177 | < | addHash( "zconsTol", G_ZCONSTOL); |
178 | < | addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); |
179 | < | addHash( "seed", G_SEED); |
180 | < | addHash( "useInitialTime", G_USEINITTIME); |
181 | < | addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); |
182 | < | addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); |
183 | < | addHash( "minimizer", G_MINIMIZER); |
184 | < | addHash( "minimizerMaxIter", G_MIN_MAXITER); |
185 | < | addHash( "minimizerWriteFrq", G_MIN_WRITEFRQ); |
186 | < | addHash( "minimizerStepSize", G_MIN_STEPSIZE); |
187 | < | addHash( "minimizerFTol", G_MIN_FTOL); |
188 | < | addHash( "minimizerGTol", G_MIN_GTOL); |
189 | < | addHash( "minimizerLSTol", G_MIN_LSTOL); |
190 | < | addHash( "minimizerLSMaxIter", G_MIN_LSMAXITER); |
191 | < | addHash( "zconsGap", G_ZCONSGAP); |
192 | < | addHash( "zconsFixtime", G_ZCONSFIXTIME); |
193 | < | addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); |
194 | < | addHash( "useSolidThermInt", G_USE_SOLID_THERM_INT); |
195 | < | addHash( "useLiquidThermInt", G_USE_LIQUID_THERM_INT); |
196 | < | addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
197 | < | addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
198 | < | addHash( "forceFieldVariant", G_FORCEFIELD_VARIANT); |
142 | > | command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD)); |
143 | > | command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS)); |
144 | > | command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP)); |
145 | > | command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE)); |
146 | > | command_table.insert(CommandMapType::value_type("dt", G_DT)); |
147 | > | command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME)); |
148 | > | command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG)); |
149 | > | command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG)); |
150 | > | command_table.insert(CommandMapType::value_type("nMol", G_NMOL)); |
151 | > | command_table.insert(CommandMapType::value_type("density", G_DENSITY)); |
152 | > | command_table.insert(CommandMapType::value_type("box", G_BOX)); |
153 | > | command_table.insert(CommandMapType::value_type("boxX", G_BOXX)); |
154 | > | command_table.insert(CommandMapType::value_type("boxY", G_BOXY)); |
155 | > | command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ)); |
156 | > | command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME)); |
157 | > | command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME)); |
158 | > | command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME)); |
159 | > | command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT)); |
160 | > | command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW)); |
161 | > | command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC)); |
162 | > | command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET)); |
163 | > | command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME)); |
164 | > | command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE)); |
165 | > | command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC)); |
166 | > | command_table.insert(CommandMapType::value_type("useReactionField", G_USERF)); |
167 | > | command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE)); |
168 | > | command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT)); |
169 | > | command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT)); |
170 | > | command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME)); |
171 | > | command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS)); |
172 | > | command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL)); |
173 | > | command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY)); |
174 | > | command_table.insert(CommandMapType::value_type("seed", G_SEED)); |
175 | > | command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME)); |
176 | > | command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE)); |
177 | > | command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE)); |
178 | > | command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER)); |
179 | > | command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER)); |
180 | > | command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ)); |
181 | > | command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE)); |
182 | > | command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL)); |
183 | > | command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL)); |
184 | > | command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL)); |
185 | > | command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER)); |
186 | > | command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP)); |
187 | > | command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME)); |
188 | > | command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD)); |
189 | > | command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT)); |
190 | > | command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT)); |
191 | > | command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA)); |
192 | > | command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K)); |
193 | > | command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT)); |
194 | > | command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME)); |
195 | > | command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING)); |
196 | > | command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING)); |
197 | > | command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING)); |
198 | > | command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION)); |
199 | > | command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR)); |
200 | > | command_table.insert(CommandMapType::value_type("coulombicCorrection", G_COULOMBIC_CORRECTION)); |
201 | > | command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA)); |
202 | > | command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY)); |
203 | ||
204 | strcpy( mixingRule,"standard"); //default mixing rules to standard. | |
205 | usePBC = 1; //default periodic boundry conditions to on | |
# | Line 164 | Line 209 | void Globals::initalize(){ | |
209 | orthoBoxTolerance = 1E-6; | |
210 | useSolidThermInt = 0; // default solid-state thermodynamic integration to off | |
211 | useLiquidThermInt = 0; // default liquid thermodynamic integration to off | |
212 | + | dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics |
213 | ||
214 | have_force_field = 0; | |
215 | have_n_components = 0; | |
# | Line 212 | Line 258 | void Globals::initalize(){ | |
258 | have_thermodynamic_integration_lambda = 0; | |
259 | have_thermodynamic_integration_k = 0; | |
260 | have_forcefield_variant = 0; | |
261 | < | |
261 | > | have_forcefield_filename = 0; |
262 | > | have_dist_spring_constant = 0; |
263 | > | have_theta_spring_constant = 0; |
264 | > | have_omega_spring_constant = 0; |
265 | > | have_surface_tension = 0; |
266 | > | have_print_pressure_tensor = 0; |
267 | > | have_coulombic_correction = 0; |
268 | > | have_damping_alpha = 0; |
269 | > | have_cutoff_policy = 0; |
270 | } | |
271 | ||
272 | int Globals::newComponent( event* the_event ){ | |
# | Line 360 | Line 414 | int Globals::globalAssign( event* the_event ){ | |
414 | char err[300]; | |
415 | ||
416 | token = 0; | |
417 | < | key = hash( lhs ); |
418 | < | if( command_table[key] != NULL ) token = command_table[key]->match( lhs ); |
417 | > | |
418 | > | CommandMapType::iterator iter; |
419 | > | std::string keyword(lhs); |
420 | > | iter = command_table.find(keyword); |
421 | > | if (iter != command_table.end()) { |
422 | > | token = iter->second; |
423 | > | } |
424 | ||
425 | if( token ){ | |
426 | ||
# | Line 1205 | Line 1264 | int Globals::globalAssign( event* the_event ){ | |
1264 | switch( the_type ){ | |
1265 | ||
1266 | case STRING: | |
1267 | < | strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1267 | > | strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1268 | ||
1269 | < | for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1270 | < | { |
1271 | < | zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1272 | < | } |
1269 | > | for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1270 | > | { |
1271 | > | zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1272 | > | } |
1273 | have_zcons_force_policy = 1; | |
1274 | < | return 1; |
1274 | > | return 1; |
1275 | break; | |
1276 | ||
1277 | case DOUBLE: | |
# | Line 1389 | Line 1448 | int Globals::globalAssign( event* the_event ){ | |
1448 | ||
1449 | case STRING: | |
1450 | the_event->err_msg = | |
1451 | < | strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not a double or int.\n" ); |
1451 | > | strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); |
1452 | return 1; | |
1453 | break; | |
1454 | ||
1455 | case DOUBLE: | |
1456 | < | minimizer_writefrq= the_event->evt.asmt.rhs.dval; |
1457 | < | have_minimizer_writefrq = 1; |
1456 | > | the_event->err_msg = |
1457 | > | strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" ); |
1458 | return 1; | |
1459 | break; | |
1460 | ||
# | Line 1505 | Line 1564 | int Globals::globalAssign( event* the_event ){ | |
1564 | ||
1565 | case STRING: | |
1566 | the_event->err_msg = | |
1567 | < | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not a double or int.\n" ); |
1567 | > | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); |
1568 | return 1; | |
1569 | break; | |
1570 | ||
1571 | case DOUBLE: | |
1572 | < | minimizer_ls_maxiteration = the_event->evt.asmt.rhs.dval; |
1573 | < | have_minimizer_ls_maxiteration = 1; |
1572 | > | the_event->err_msg = |
1573 | > | strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" ); |
1574 | return 1; | |
1575 | break; | |
1576 | ||
# | Line 1563 | Line 1622 | int Globals::globalAssign( event* the_event ){ | |
1622 | switch( the_type ){ | |
1623 | ||
1624 | case STRING: | |
1625 | < | the_event->err_msg = |
1625 | > | the_event->err_msg = |
1626 | strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" ); | |
1627 | return 0; | |
1628 | < | return 0; |
1628 | > | return 0; |
1629 | break; | |
1630 | ||
1631 | case DOUBLE: | |
1632 | < | have_seed = 1; |
1633 | < | seed = (int)the_event->evt.asmt.rhs.dval; |
1632 | > | have_seed = 1; |
1633 | > | seed = (int)the_event->evt.asmt.rhs.dval; |
1634 | return 1; | |
1635 | break; | |
1636 | ||
1637 | case INT: | |
1638 | < | have_seed = 1; |
1639 | < | seed = the_event->evt.asmt.rhs.ival ; |
1638 | > | have_seed = 1; |
1639 | > | seed = the_event->evt.asmt.rhs.ival ; |
1640 | return 1; | |
1641 | break; | |
1642 | ||
# | Line 1681 | Line 1740 | int Globals::globalAssign( event* the_event ){ | |
1740 | return 0; | |
1741 | break; | |
1742 | } | |
1743 | < | break; |
1743 | > | break; |
1744 | > | |
1745 | case G_FORCEFIELD_VARIANT: | |
1746 | if( the_type == STRING ){ | |
1747 | strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval ); | |
# | Line 1694 | Line 1754 | int Globals::globalAssign( event* the_event ){ | |
1754 | return 0; | |
1755 | break; | |
1756 | // add more token cases here. | |
1757 | + | |
1758 | + | case G_FORCEFIELD_FILENAME: |
1759 | + | if( the_type == STRING ){ |
1760 | + | strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval ); |
1761 | + | have_forcefield_filename = 1; |
1762 | + | return 1; |
1763 | + | } |
1764 | + | |
1765 | + | the_event->err_msg = |
1766 | + | strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); |
1767 | + | return 0; |
1768 | + | break; |
1769 | + | |
1770 | + | case G_THERM_INT_DIST_SPRING: |
1771 | + | switch( the_type ){ |
1772 | + | |
1773 | + | case STRING: |
1774 | + | the_event->err_msg = |
1775 | + | strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" ); |
1776 | + | return 1; |
1777 | + | break; |
1778 | + | |
1779 | + | case DOUBLE: |
1780 | + | therm_int_dist_spring = the_event->evt.asmt.rhs.dval; |
1781 | + | have_dist_spring_constant = 1; |
1782 | + | return 1; |
1783 | + | break; |
1784 | + | |
1785 | + | case INT: |
1786 | + | therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval; |
1787 | + | have_dist_spring_constant = 1; |
1788 | + | return 1; |
1789 | + | break; |
1790 | + | |
1791 | + | default: |
1792 | + | the_event->err_msg = |
1793 | + | strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" ); |
1794 | + | return 0; |
1795 | + | break; |
1796 | + | } |
1797 | + | break; |
1798 | + | |
1799 | + | case G_THERM_INT_THETA_SPRING: |
1800 | + | switch( the_type ){ |
1801 | + | |
1802 | + | case STRING: |
1803 | + | the_event->err_msg = |
1804 | + | strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" ); |
1805 | + | return 1; |
1806 | + | break; |
1807 | + | |
1808 | + | case DOUBLE: |
1809 | + | therm_int_theta_spring = the_event->evt.asmt.rhs.dval; |
1810 | + | have_theta_spring_constant = 1; |
1811 | + | return 1; |
1812 | + | break; |
1813 | + | |
1814 | + | case INT: |
1815 | + | therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval; |
1816 | + | have_theta_spring_constant = 1; |
1817 | + | return 1; |
1818 | + | break; |
1819 | + | |
1820 | + | default: |
1821 | + | the_event->err_msg = |
1822 | + | strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" ); |
1823 | + | return 0; |
1824 | + | break; |
1825 | + | } |
1826 | + | break; |
1827 | + | |
1828 | + | case G_THERM_INT_OMEGA_SPRING: |
1829 | + | switch( the_type ){ |
1830 | + | |
1831 | + | case STRING: |
1832 | + | the_event->err_msg = |
1833 | + | strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" ); |
1834 | + | return 1; |
1835 | + | break; |
1836 | + | |
1837 | + | case DOUBLE: |
1838 | + | therm_int_omega_spring = the_event->evt.asmt.rhs.dval; |
1839 | + | have_omega_spring_constant = 1; |
1840 | + | return 1; |
1841 | + | break; |
1842 | + | |
1843 | + | case INT: |
1844 | + | therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval; |
1845 | + | have_omega_spring_constant = 1; |
1846 | + | return 1; |
1847 | + | break; |
1848 | + | |
1849 | + | default: |
1850 | + | the_event->err_msg = |
1851 | + | strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" ); |
1852 | + | return 0; |
1853 | + | break; |
1854 | + | } |
1855 | + | break; |
1856 | + | |
1857 | + | case G_SURFACETENSION: |
1858 | + | switch( the_type ){ |
1859 | + | |
1860 | + | case STRING: |
1861 | + | the_event->err_msg = |
1862 | + | strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" ); |
1863 | + | return 1; |
1864 | + | break; |
1865 | + | |
1866 | + | case DOUBLE: |
1867 | + | surface_tension= the_event->evt.asmt.rhs.dval; |
1868 | + | have_surface_tension = 1; |
1869 | + | return 1; |
1870 | + | break; |
1871 | + | |
1872 | + | case INT: |
1873 | + | surface_tension = (double)the_event->evt.asmt.rhs.dval; |
1874 | + | have_surface_tension = 1; |
1875 | + | return 1; |
1876 | + | break; |
1877 | + | |
1878 | + | default: |
1879 | + | the_event->err_msg = |
1880 | + | strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" ); |
1881 | + | return 0; |
1882 | + | break; |
1883 | + | } |
1884 | + | break; |
1885 | + | |
1886 | + | case G_PRINTPRESSURETENSOR: |
1887 | + | if( the_type == STRING ){ |
1888 | + | |
1889 | + | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) { |
1890 | + | have_print_pressure_tensor= 1; |
1891 | + | print_pressure_tensor = 1; |
1892 | + | } else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) { |
1893 | + | have_print_pressure_tensor= 1; |
1894 | + | print_pressure_tensor = 0; |
1895 | + | } else{ |
1896 | + | the_event->err_msg = |
1897 | + | strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" ); |
1898 | + | return 0; |
1899 | + | } |
1900 | + | return 1; |
1901 | + | } |
1902 | + | |
1903 | + | the_event->err_msg = |
1904 | + | strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" ); |
1905 | + | return 0; |
1906 | + | break; |
1907 | + | |
1908 | + | case G_COULOMBIC_CORRECTION: |
1909 | + | switch( the_type ){ |
1910 | + | |
1911 | + | case STRING: |
1912 | + | strcpy(coulombicCorrection, the_event->evt.asmt.rhs.sval); |
1913 | + | |
1914 | + | for(int i = 0; coulombicCorrection[i] != '\0'; i++) |
1915 | + | { |
1916 | + | coulombicCorrection[i] = toupper(coulombicCorrection[i]); |
1917 | + | } |
1918 | + | have_coulombic_correction = 1; |
1919 | + | return 1; |
1920 | + | break; |
1921 | + | |
1922 | + | case DOUBLE: |
1923 | + | the_event->err_msg = |
1924 | + | strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" ); |
1925 | + | return 0; |
1926 | + | break; |
1927 | + | |
1928 | + | case INT: |
1929 | + | the_event->err_msg = |
1930 | + | strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" ); |
1931 | + | return 0; |
1932 | + | break; |
1933 | + | |
1934 | + | default: |
1935 | + | the_event->err_msg = |
1936 | + | strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection unrecognized.\n" ); |
1937 | + | return 0; |
1938 | + | break; |
1939 | + | } |
1940 | + | break; |
1941 | + | |
1942 | + | case G_DAMPING_ALPHA: |
1943 | + | switch( the_type ){ |
1944 | + | |
1945 | + | case STRING: |
1946 | + | the_event->err_msg = |
1947 | + | strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" ); |
1948 | + | return 1; |
1949 | + | break; |
1950 | + | |
1951 | + | case DOUBLE: |
1952 | + | dampingAlpha = the_event->evt.asmt.rhs.dval; |
1953 | + | have_damping_alpha = 1; |
1954 | + | return 1; |
1955 | + | break; |
1956 | + | |
1957 | + | case INT: |
1958 | + | dampingAlpha = (double)the_event->evt.asmt.rhs.dval; |
1959 | + | have_damping_alpha = 1; |
1960 | + | return 1; |
1961 | + | break; |
1962 | + | |
1963 | + | default: |
1964 | + | the_event->err_msg = |
1965 | + | strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" ); |
1966 | + | return 0; |
1967 | + | break; |
1968 | + | } |
1969 | + | break; |
1970 | + | |
1971 | + | case G_CUTOFFPOLICY: |
1972 | + | switch( the_type ){ |
1973 | + | |
1974 | + | case STRING: |
1975 | + | strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval); |
1976 | + | |
1977 | + | for(int i = 0; cutoffPolicy[i] != '\0'; i++) |
1978 | + | { |
1979 | + | cutoffPolicy[i] = toupper(cutoffPolicy[i]); |
1980 | + | } |
1981 | + | have_cutoff_policy = 1; |
1982 | + | return 1; |
1983 | + | break; |
1984 | + | |
1985 | + | case DOUBLE: |
1986 | + | the_event->err_msg = |
1987 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); |
1988 | + | return 0; |
1989 | + | break; |
1990 | + | |
1991 | + | case INT: |
1992 | + | the_event->err_msg = |
1993 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); |
1994 | + | return 0; |
1995 | + | break; |
1996 | + | |
1997 | + | default: |
1998 | + | the_event->err_msg = |
1999 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" ); |
2000 | + | return 0; |
2001 | + | break; |
2002 | + | } |
2003 | + | break; |
2004 | + | |
2005 | + | |
2006 | + | // add more token cases here. |
2007 | } | |
2008 | } | |
2009 | ||
# | Line 1784 | Line 2094 | int Globals::globalEnd( event* the_event ){ | |
2094 | return 1; | |
2095 | } | |
2096 | ||
1787 | – | int Globals::hash( char* text ){ |
1788 | – | |
1789 | – | register unsigned short int i = 0; // loop counter |
1790 | – | int key = 0; // the hash key |
1791 | – | |
1792 | – | while( text[i] != '\0' ){ |
1793 | – | |
1794 | – | key = ( ( key << hash_shift ) + text[i] ) % hash_size; |
1795 | – | |
1796 | – | i++; |
1797 | – | } |
1798 | – | |
1799 | – | if( key < 0 ){ |
1800 | – | |
1801 | – | // if the key is less than zero, we've had an overflow error |
1802 | – | |
1803 | – | sprintf( painCave.errMsg, |
1804 | – | "There has been an overflow error in the Globals' hash key."); |
1805 | – | painCave.isFatal = 1; |
1806 | – | simError(); |
1807 | – | #ifdef IS_MPI |
1808 | – | if( painCave.isEventLoop ){ |
1809 | – | if( worldRank == 0 ) mpiInterfaceExit(); |
1810 | – | } |
1811 | – | #endif //is_mpi |
1812 | – | } |
1813 | – | |
1814 | – | return key; |
1815 | – | } |
1816 | – | |
1817 | – | void Globals::addHash( char* text, int token ){ |
1818 | – | |
1819 | – | int key; |
1820 | – | LinkedCommand* the_element; |
1821 | – | |
1822 | – | the_element = new LinkedCommand; |
1823 | – | the_element->setValues( text, token ); |
1824 | – | |
1825 | – | key = hash( text ); |
1826 | – | |
1827 | – | the_element->setNext( command_table[key] ); |
1828 | – | command_table[key] = the_element; |
1829 | – | } |
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