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_SURFACETENSION 57 |
120 |
< |
#define G_PRINTPRESSURETENSOR 58 |
121 |
< |
#define G_COULOMBIC_CORRECTION 59 |
122 |
< |
#define G_DAMPING_ALPHA 60 |
123 |
< |
#define G_CUTOFFPOLICY 61 |
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(); |
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)); |
166 |
– |
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)); |
195 |
|
command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING)); |
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("coulombicCorrection", G_COULOMBIC_CORRECTION)); |
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 |
206 |
– |
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; |
261 |
|
have_omega_spring_constant = 0; |
262 |
|
have_surface_tension = 0; |
263 |
|
have_print_pressure_tensor = 0; |
264 |
< |
have_coulombic_correction = 0; |
264 |
> |
have_electro_sum_method = 0; |
265 |
|
have_damping_alpha = 0; |
266 |
|
have_cutoff_policy = 0; |
267 |
|
} |
1091 |
|
|
1092 |
|
the_event->err_msg = |
1093 |
|
strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
1097 |
– |
return 0; |
1098 |
– |
break; |
1099 |
– |
|
1100 |
– |
case G_USERF: |
1101 |
– |
if( the_type == STRING ){ |
1102 |
– |
|
1103 |
– |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
1104 |
– |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
1105 |
– |
else{ |
1106 |
– |
the_event->err_msg = |
1107 |
– |
strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); |
1108 |
– |
return 0; |
1109 |
– |
} |
1110 |
– |
return 1; |
1111 |
– |
} |
1112 |
– |
|
1113 |
– |
the_event->err_msg = |
1114 |
– |
strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" ); |
1094 |
|
return 0; |
1095 |
|
break; |
1096 |
|
|
1884 |
|
return 0; |
1885 |
|
break; |
1886 |
|
|
1887 |
< |
case G_COULOMBIC_CORRECTION: |
1887 |
> |
case G_ELECTRO_SUM_METHOD: |
1888 |
|
switch( the_type ){ |
1889 |
|
|
1890 |
|
case STRING: |
1891 |
< |
strcpy(coulombicCorrection, the_event->evt.asmt.rhs.sval); |
1891 |
> |
strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval); |
1892 |
|
|
1893 |
< |
for(int i = 0; coulombicCorrection[i] != '\0'; i++) |
1893 |
> |
for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++) |
1894 |
|
{ |
1895 |
< |
coulombicCorrection[i] = toupper(coulombicCorrection[i]); |
1895 |
> |
electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]); |
1896 |
|
} |
1897 |
< |
have_coulombic_correction = 1; |
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\tcoulombicCorrection should be a string!\n" ); |
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\tcoulombicCorrection should be a string!\n" ); |
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\tcoulombicCorrection unrecognized.\n" ); |
1915 |
> |
strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" ); |
1916 |
|
return 0; |
1917 |
|
break; |
1918 |
|
} |