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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 811 by mmeineke, Tue Oct 21 19:33:19 2003 UTC vs.
Revision 957 by gezelter, Mon Jan 19 16:08:21 2004 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstdio>
3 < #include <cstring>
1 > #include <stdlib.h>
2 > #include <stdio.h>
3 > #include <string.h>
4  
5   #include "Globals.hpp"
6   #include "simError.h"
# Line 17 | Line 17
17   */
18  
19   //required parameters
20 < #define G_FORCEFIELD  1
21 < #define G_NCOMPONENTS 2
22 < #define G_TARGETTEMP  3
23 < #define G_ENSEMBLE    4
24 < #define G_DT          5
25 < #define G_RUNTIME     6
20 > #define G_FORCEFIELD         1
21 > #define G_NCOMPONENTS        2
22 > #define G_TARGETTEMP         3
23 > #define G_ENSEMBLE           4
24 > #define G_DT                 5
25 > #define G_RUNTIME            6
26  
27   //optional parameters
28 < #define G_INITIALCONFIG   7
29 < #define G_FINALCONFIG     8
30 < #define G_NMOL            9
31 < #define G_DENSITY        10
32 < #define G_BOX            11
33 < #define G_BOXX           12
34 < #define G_BOXY           13
35 < #define G_BOXZ           14
36 < #define G_SAMPLETIME     15
37 < #define G_STATUSTIME     16
38 < #define G_ECR            17
39 < #define G_DIELECTRIC     18
40 < #define G_TEMPSET        19
41 < #define G_THERMALTIME    20
42 < #define G_USEPBC         21
43 < #define G_MIXINGRULE     22
44 < #define G_EST            23
45 < #define G_USERF          24
46 < #define G_TARGETPRESSURE 25
47 < #define G_TAUTHERMOSTAT  26
48 < #define G_TAUBAROSTAT    27
49 < #define G_ZCONSTIME      28
50 < #define G_NZCONSTRAINTS  29
51 < #define G_ZCONSTOL       30
52 < #define G_ZCONSFORCEPOLICY 31
53 < #define G_SEED           32
54 < #define G_RESETTIME      33
55 < #define G_USEINITTIME    34
28 > #define G_INITIALCONFIG      7
29 > #define G_FINALCONFIG        8
30 > #define G_NMOL               9
31 > #define G_DENSITY           10
32 > #define G_BOX               11
33 > #define G_BOXX              12
34 > #define G_BOXY              13
35 > #define G_BOXZ              14
36 > #define G_SAMPLETIME        15
37 > #define G_STATUSTIME        16
38 > #define G_ECR               17
39 > #define G_DIELECTRIC        18
40 > #define G_TEMPSET           19
41 > #define G_THERMALTIME       20
42 > #define G_USEPBC            21
43 > #define G_MIXINGRULE        22
44 > #define G_EST               23
45 > #define G_USERF             24
46 > #define G_TARGETPRESSURE    25
47 > #define G_TAUTHERMOSTAT     26
48 > #define G_TAUBAROSTAT       27
49 > #define G_ZCONSTIME         28
50 > #define G_NZCONSTRAINTS     29
51 > #define G_ZCONSTOL          30
52 > #define G_ZCONSFORCEPOLICY  31
53 > #define G_SEED              32
54 > #define G_RESETTIME         33
55 > #define G_USEINITTIME       34
56 > #define G_USEINIT_XS_STATE  35
57 > #define G_ORTHOBOXTOLERANCE 36
58 > #define G_LJRCUT            37
59  
60 +
61   Globals::Globals(){
62    
63    int i;
# Line 101 | Line 105 | Globals::Globals(){
105    addHash( "zconsTol",                             G_ZCONSTOL);
106    addHash( "zconsForcePolicy",                     G_ZCONSFORCEPOLICY);
107    addHash( "seed",                                 G_SEED);
108 <  addHash( "useInitTime",                          G_USEINITTIME),
108 >  addHash( "useInitialTime",                       G_USEINITTIME);
109 >  addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
110 >  addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
111 >  addHash( "LJrcut",                               G_LJRCUT);
112          
113          
114    // define some default values
# Line 110 | Line 117 | Globals::Globals(){
117    usePBC = 1; //default  periodic boundry conditions to on
118    useRF  = 0;
119    useInitTime = 1; // default to pull init time from the init file
120 <  
120 >  useInitXSstate = 1; // default to pull the extended state from the init file
121 >  orthoBoxTolerance = 1E-6;
122 >
123    have_force_field =  0;
124    have_n_components = 0;
125    have_target_temp =  0;
# Line 144 | Line 153 | Globals::Globals(){
153    have_zConstraints   = 0;
154    have_zcons_tol = 0;
155    have_seed = 0;
156 +  have_ljrcut = 0;
157  
158   }
159  
# Line 397 | Line 407 | int Globals::globalAssign( event* the_event ){
407          break;
408        }
409        break;
410 +
411 +    case G_ORTHOBOXTOLERANCE:
412 +      switch( the_type ){
413 +        
414 +      case STRING:
415 +        the_event->err_msg =
416 +          strdup( "Global error. orthoBoxTolerance is not a double or int.\n" );
417 +        return 0;
418 +        break;
419 +        
420 +      case DOUBLE:
421 +        orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
422 +        have_target_temp = 1;
423 +        return 1;
424 +        break;
425 +        
426 +      case INT:
427 +        orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
428 +        have_target_temp = 1;
429 +        return 1;
430 +        break;
431 +        
432 +      default:
433 +        the_event->err_msg =
434 +          strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
435 +        return 0;
436 +        break;
437 +      }
438 +      break;
439        
440      case G_ENSEMBLE:
441        if( the_type == STRING ){
# Line 792 | Line 831 | int Globals::globalAssign( event* the_event ){
831          break;
832        }
833        break;
834 +
835 +    case G_LJRCUT:
836 +      switch( the_type ){
837 +        
838 +      case STRING:
839 +        the_event->err_msg =
840 +          strdup( "Global error. LJrcut is not a double or int.\n" );
841 +        return 0;
842 +        break;
843 +        
844 +      case DOUBLE:
845 +        LJrcut = the_event->evt.asmt.rhs.dval;
846 +        have_ljrcut = 1;
847 +        return 1;
848 +        break;
849 +        
850 +      case INT:
851 +        LJrcut = (double)the_event->evt.asmt.rhs.ival;
852 +        have_ljrcut = 1;
853 +        return 1;
854 +        break;
855 +        
856 +      default:
857 +        the_event->err_msg =
858 +          strdup( "Global error. LJrcut unrecognized.\n" );
859 +        return 0;
860 +        break;
861 +      }
862 +      break;
863        
864      case G_ECR:
865        switch( the_type ){
# Line 916 | Line 984 | int Globals::globalAssign( event* the_event ){
984          strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" );
985        return 0;
986        break;
987 +
988 +    case G_USEINIT_XS_STATE:
989 +      if( the_type == STRING ){
990 +        
991 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval ))
992 +          useInitXSstate = 1;
993 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval ))
994 +          useInitXSstate = 0;
995 +        else{
996 +          the_event->err_msg =
997 +            strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" );
998 +          return 0;
999 +        }
1000 +        return 1;
1001 +      }
1002        
1003 +      the_event->err_msg =
1004 +        strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" );
1005 +      return 0;
1006 +      break;
1007 +      
1008      case G_USEPBC:
1009        if( the_type == STRING ){
1010          

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