ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libBASS/Globals.cpp
(Generate patch)

Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC vs.
Revision 957 by gezelter, Mon Jan 19 16:08:21 2004 UTC

# 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
56 < #define G_USEINIT_XS_STATE 35
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(){
# Line 107 | Line 108 | Globals::Globals(){
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 151 | 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 824 | Line 827 | int Globals::globalAssign( event* the_event ){
827        default:
828          the_event->err_msg =
829            strdup( "Global error. thermalTime unrecognized.\n" );
830 +        return 0;
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        }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines