121 |
|
#define G_DAMPING_ALPHA 59 |
122 |
|
#define G_CUTOFFPOLICY 60 |
123 |
|
#define G_COMPRESSDUMPFILE 61 |
124 |
+ |
#define G_SKINTHICKNESS 62 |
125 |
|
|
126 |
|
Globals::Globals(){ |
127 |
|
initalize(); |
201 |
|
command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA)); |
202 |
|
command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY)); |
203 |
|
command_table.insert(CommandMapType::value_type("compressDumpFile", G_COMPRESSDUMPFILE)); |
204 |
+ |
command_table.insert(CommandMapType::value_type("skinThickness", G_SKINTHICKNESS)); |
205 |
|
|
206 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
207 |
|
usePBC = 1; //default periodic boundry conditions to on |
212 |
|
useLiquidThermInt = 0; // default liquid thermodynamic integration to off |
213 |
|
dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics |
214 |
|
compressDumpFile = 0; // default compressDumpFile set to off |
215 |
+ |
skinThickness = 1.0; // default neighborlist skin thickness is one angstrom |
216 |
|
|
217 |
|
have_force_field = 0; |
218 |
|
have_n_components = 0; |
221 |
|
have_dt = 0; |
222 |
|
have_run_time = 0; |
223 |
|
|
224 |
+ |
have_skin_thickness = 0; |
225 |
|
have_initial_config = 0; |
226 |
|
have_final_config = 0; |
227 |
|
have_n_mol = 0; |
993 |
|
default: |
994 |
|
the_event->err_msg = |
995 |
|
strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" ); |
996 |
+ |
return 0; |
997 |
+ |
break; |
998 |
+ |
} |
999 |
+ |
break; |
1000 |
+ |
|
1001 |
+ |
|
1002 |
+ |
case G_SKINTHICKNESS: |
1003 |
+ |
switch( the_type ){ |
1004 |
+ |
|
1005 |
+ |
case STRING: |
1006 |
+ |
the_event->err_msg = |
1007 |
+ |
strdup( "Error in parsing meta-data file!\n\tskinThickness is not a double or int.\n" ); |
1008 |
+ |
return 0; |
1009 |
+ |
break; |
1010 |
+ |
|
1011 |
+ |
case DOUBLE: |
1012 |
+ |
skinThickness = the_event->evt.asmt.rhs.dval; |
1013 |
+ |
have_skin_thickness = 1; |
1014 |
+ |
return 1; |
1015 |
+ |
break; |
1016 |
+ |
|
1017 |
+ |
case INT: |
1018 |
+ |
skinThickness = (double)the_event->evt.asmt.rhs.ival; |
1019 |
+ |
have_skin_thickness = 1; |
1020 |
+ |
return 1; |
1021 |
+ |
break; |
1022 |
+ |
|
1023 |
+ |
default: |
1024 |
+ |
the_event->err_msg = |
1025 |
+ |
strdup( "Error in parsing meta-data file!\n\tskinThickness unrecognized.\n" ); |
1026 |
|
return 0; |
1027 |
|
break; |
1028 |
|
} |
1029 |
|
break; |
1030 |
+ |
|
1031 |
+ |
|
1032 |
|
|
1033 |
|
case G_DIELECTRIC: |
1034 |
|
switch( the_type ){ |