# | Line 83 | Line 83 | |
---|---|---|
83 | #define G_THERMALTIME 21 | |
84 | #define G_USEPBC 22 | |
85 | #define G_MIXINGRULE 23 | |
86 | < | #define G_USERF 24 |
87 | < | #define G_TARGETPRESSURE 25 |
88 | < | #define G_TAUTHERMOSTAT 26 |
89 | < | #define G_TAUBAROSTAT 27 |
90 | < | #define G_ZCONSTIME 28 |
91 | < | #define G_NZCONSTRAINTS 29 |
92 | < | #define G_ZCONSTOL 30 |
93 | < | #define G_ZCONSFORCEPOLICY 31 |
94 | < | #define G_SEED 32 |
95 | < | #define G_RESETTIME 33 |
96 | < | #define G_USEINITTIME 34 |
97 | < | #define G_USEINIT_XS_STATE 35 |
98 | < | #define G_ORTHOBOXTOLERANCE 36 |
99 | < | #define G_MINIMIZER 37 |
100 | < | #define G_MIN_MAXITER 38 |
101 | < | #define G_MIN_WRITEFRQ 39 |
102 | < | #define G_MIN_STEPSIZE 40 |
103 | < | #define G_MIN_FTOL 41 |
104 | < | #define G_MIN_GTOL 42 |
105 | < | #define G_MIN_LSTOL 43 |
106 | < | #define G_MIN_LSMAXITER 44 |
107 | < | #define G_ZCONSGAP 45 |
108 | < | #define G_ZCONSFIXTIME 46 |
109 | < | #define G_ZCONSUSINGSMD 47 |
110 | < | #define G_USE_SOLID_THERM_INT 48 |
111 | < | #define G_USE_LIQUID_THERM_INT 49 |
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_TARGETSTRESS 57 |
86 | > | #define G_TARGETPRESSURE 24 |
87 | > | #define G_TAUTHERMOSTAT 25 |
88 | > | #define G_TAUBAROSTAT 26 |
89 | > | #define G_ZCONSTIME 27 |
90 | > | #define G_NZCONSTRAINTS 28 |
91 | > | #define G_ZCONSTOL 29 |
92 | > | #define G_ZCONSFORCEPOLICY 30 |
93 | > | #define G_SEED 31 |
94 | > | #define G_RESETTIME 32 |
95 | > | #define G_USEINITTIME 33 |
96 | > | #define G_USEINIT_XS_STATE 34 |
97 | > | #define G_ORTHOBOXTOLERANCE 35 |
98 | > | #define G_MINIMIZER 36 |
99 | > | #define G_MIN_MAXITER 37 |
100 | > | #define G_MIN_WRITEFRQ 38 |
101 | > | #define G_MIN_STEPSIZE 39 |
102 | > | #define G_MIN_FTOL 40 |
103 | > | #define G_MIN_GTOL 41 |
104 | > | #define G_MIN_LSTOL 42 |
105 | > | #define G_MIN_LSMAXITER 43 |
106 | > | #define G_ZCONSGAP 44 |
107 | > | #define G_ZCONSFIXTIME 45 |
108 | > | #define G_ZCONSUSINGSMD 46 |
109 | > | #define G_USE_SOLID_THERM_INT 47 |
110 | > | #define G_USE_LIQUID_THERM_INT 48 |
111 | > | #define G_THERM_INT_LAMBDA 49 |
112 | > | #define G_THERM_INT_K 50 |
113 | > | #define G_FORCEFIELD_VARIANT 51 |
114 | > | #define G_FORCEFIELD_FILENAME 52 |
115 | > | #define G_THERM_INT_DIST_SPRING 53 |
116 | > | #define G_THERM_INT_THETA_SPRING 54 |
117 | > | #define G_THERM_INT_OMEGA_SPRING 55 |
118 | > | #define G_SURFACETENSION 56 |
119 | > | #define G_PRINTPRESSURETENSOR 57 |
120 | > | #define G_ELECTRO_SUM_METHOD 58 |
121 | > | #define G_DAMPING_ALPHA 59 |
122 | > | #define G_CUTOFFPOLICY 60 |
123 | ||
124 | Globals::Globals(){ | |
125 | initalize(); | |
# | Line 159 | Line 162 | void Globals::initalize(){ | |
162 | command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME)); | |
163 | command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE)); | |
164 | command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC)); | |
162 | – | command_table.insert(CommandMapType::value_type("useReactionField", G_USERF)); |
165 | command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE)); | |
166 | command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT)); | |
167 | command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT)); | |
# | Line 191 | Line 193 | void Globals::initalize(){ | |
193 | command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING)); | |
194 | command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING)); | |
195 | command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING)); | |
196 | < | command_table.insert(CommandMapType::value_type("targetStress", G_TARGETSTRESS)); |
197 | < | |
196 | > | command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION)); |
197 | > | command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR)); |
198 | > | command_table.insert(CommandMapType::value_type("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD)); |
199 | > | command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA)); |
200 | > | command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY)); |
201 | ||
202 | strcpy( mixingRule,"standard"); //default mixing rules to standard. | |
203 | usePBC = 1; //default periodic boundry conditions to on | |
199 | – | useRF = 0; |
204 | useInitTime = 0; // default to pull init time from the init file | |
205 | useInitXSstate = 0; // default to pull the extended state from the init file | |
206 | orthoBoxTolerance = 1E-6; | |
207 | useSolidThermInt = 0; // default solid-state thermodynamic integration to off | |
208 | useLiquidThermInt = 0; // default liquid thermodynamic integration to off | |
209 | + | dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics |
210 | ||
211 | have_force_field = 0; | |
212 | have_n_components = 0; | |
# | Line 254 | Line 259 | void Globals::initalize(){ | |
259 | have_dist_spring_constant = 0; | |
260 | have_theta_spring_constant = 0; | |
261 | have_omega_spring_constant = 0; | |
262 | < | have_targetStress = 0; |
262 | > | have_surface_tension = 0; |
263 | > | have_print_pressure_tensor = 0; |
264 | > | have_electro_sum_method = 0; |
265 | > | have_damping_alpha = 0; |
266 | > | have_cutoff_policy = 0; |
267 | } | |
268 | ||
269 | int Globals::newComponent( event* the_event ){ | |
# | Line 1085 | Line 1094 | int Globals::globalAssign( event* the_event ){ | |
1094 | return 0; | |
1095 | break; | |
1096 | ||
1088 | – | case G_USERF: |
1089 | – | if( the_type == STRING ){ |
1090 | – | |
1091 | – | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
1092 | – | else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
1093 | – | else{ |
1094 | – | the_event->err_msg = |
1095 | – | strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); |
1096 | – | return 0; |
1097 | – | } |
1098 | – | return 1; |
1099 | – | } |
1100 | – | |
1101 | – | the_event->err_msg = |
1102 | – | strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); |
1103 | – | return 0; |
1104 | – | break; |
1105 | – | |
1097 | case G_TARGETPRESSURE: | |
1098 | switch( the_type ){ | |
1099 | ||
# | Line 1842 | Line 1833 | int Globals::globalAssign( event* the_event ){ | |
1833 | } | |
1834 | break; | |
1835 | ||
1836 | < | case G_THERM_INT_THETA_SPRING: |
1836 | > | case G_SURFACETENSION: |
1837 | switch( the_type ){ | |
1838 | ||
1839 | case STRING: | |
1840 | the_event->err_msg = | |
1841 | < | strdup( "Error in parsing meta-data file!\n\ttargetStress is not a double or int.\n" ); |
1841 | > | strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" ); |
1842 | return 1; | |
1843 | break; | |
1844 | ||
1845 | case DOUBLE: | |
1846 | < | target_stress= the_event->evt.asmt.rhs.dval; |
1847 | < | have_targetstress = 1; |
1846 | > | surface_tension= the_event->evt.asmt.rhs.dval; |
1847 | > | have_surface_tension = 1; |
1848 | return 1; | |
1849 | break; | |
1850 | ||
1851 | case INT: | |
1852 | < | target_stress = (double)the_event->evt.asmt.rhs.dval; |
1853 | < | have_targetstress = 1; |
1852 | > | surface_tension = (double)the_event->evt.asmt.rhs.dval; |
1853 | > | have_surface_tension = 1; |
1854 | return 1; | |
1855 | break; | |
1856 | ||
1857 | default: | |
1858 | the_event->err_msg = | |
1859 | < | strdup( "Error in parsing meta-data file!\n\tttargetStress unrecognized.\n" ); |
1859 | > | strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" ); |
1860 | return 0; | |
1861 | break; | |
1862 | } | |
1863 | break; | |
1864 | + | |
1865 | + | case G_PRINTPRESSURETENSOR: |
1866 | + | if( the_type == STRING ){ |
1867 | ||
1868 | + | if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) { |
1869 | + | have_print_pressure_tensor= 1; |
1870 | + | print_pressure_tensor = 1; |
1871 | + | } else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) { |
1872 | + | have_print_pressure_tensor= 1; |
1873 | + | print_pressure_tensor = 0; |
1874 | + | } else{ |
1875 | + | the_event->err_msg = |
1876 | + | strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" ); |
1877 | + | return 0; |
1878 | + | } |
1879 | + | return 1; |
1880 | + | } |
1881 | + | |
1882 | + | the_event->err_msg = |
1883 | + | strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" ); |
1884 | + | return 0; |
1885 | + | break; |
1886 | ||
1887 | + | case G_ELECTRO_SUM_METHOD: |
1888 | + | switch( the_type ){ |
1889 | + | |
1890 | + | case STRING: |
1891 | + | strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval); |
1892 | + | |
1893 | + | for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++) |
1894 | + | { |
1895 | + | electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]); |
1896 | + | } |
1897 | + | have_electro_sum_method = 1; |
1898 | + | return 1; |
1899 | + | break; |
1900 | + | |
1901 | + | case DOUBLE: |
1902 | + | the_event->err_msg = |
1903 | + | strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" ); |
1904 | + | return 0; |
1905 | + | break; |
1906 | + | |
1907 | + | case INT: |
1908 | + | the_event->err_msg = |
1909 | + | strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" ); |
1910 | + | return 0; |
1911 | + | break; |
1912 | + | |
1913 | + | default: |
1914 | + | the_event->err_msg = |
1915 | + | strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" ); |
1916 | + | return 0; |
1917 | + | break; |
1918 | + | } |
1919 | + | break; |
1920 | + | |
1921 | + | case G_DAMPING_ALPHA: |
1922 | + | switch( the_type ){ |
1923 | + | |
1924 | + | case STRING: |
1925 | + | the_event->err_msg = |
1926 | + | strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" ); |
1927 | + | return 1; |
1928 | + | break; |
1929 | + | |
1930 | + | case DOUBLE: |
1931 | + | dampingAlpha = the_event->evt.asmt.rhs.dval; |
1932 | + | have_damping_alpha = 1; |
1933 | + | return 1; |
1934 | + | break; |
1935 | + | |
1936 | + | case INT: |
1937 | + | dampingAlpha = (double)the_event->evt.asmt.rhs.dval; |
1938 | + | have_damping_alpha = 1; |
1939 | + | return 1; |
1940 | + | break; |
1941 | + | |
1942 | + | default: |
1943 | + | the_event->err_msg = |
1944 | + | strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" ); |
1945 | + | return 0; |
1946 | + | break; |
1947 | + | } |
1948 | + | break; |
1949 | + | |
1950 | + | case G_CUTOFFPOLICY: |
1951 | + | switch( the_type ){ |
1952 | + | |
1953 | + | case STRING: |
1954 | + | strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval); |
1955 | + | |
1956 | + | for(int i = 0; cutoffPolicy[i] != '\0'; i++) |
1957 | + | { |
1958 | + | cutoffPolicy[i] = toupper(cutoffPolicy[i]); |
1959 | + | } |
1960 | + | have_cutoff_policy = 1; |
1961 | + | return 1; |
1962 | + | break; |
1963 | + | |
1964 | + | case DOUBLE: |
1965 | + | the_event->err_msg = |
1966 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); |
1967 | + | return 0; |
1968 | + | break; |
1969 | + | |
1970 | + | case INT: |
1971 | + | the_event->err_msg = |
1972 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" ); |
1973 | + | return 0; |
1974 | + | break; |
1975 | + | |
1976 | + | default: |
1977 | + | the_event->err_msg = |
1978 | + | strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" ); |
1979 | + | return 0; |
1980 | + | break; |
1981 | + | } |
1982 | + | break; |
1983 | + | |
1984 | ||
1985 | // add more token cases here. | |
1986 | } |
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