24 |
|
|
25 |
|
#define FF_DUFF 0 |
26 |
|
#define FF_LJ 1 |
27 |
+ |
#define FF_EAM 2 |
28 |
|
|
28 |
– |
|
29 |
|
SimSetup::SimSetup(){ |
30 |
+ |
|
31 |
+ |
isInfoArray = 0; |
32 |
+ |
nInfo = 1; |
33 |
+ |
|
34 |
|
stamps = new MakeStamps(); |
35 |
|
globals = new Globals(); |
36 |
|
|
37 |
+ |
|
38 |
|
#ifdef IS_MPI |
39 |
|
strcpy( checkPointMsg, "SimSetup creation successful" ); |
40 |
|
MPIcheckPoint(); |
46 |
|
delete globals; |
47 |
|
} |
48 |
|
|
49 |
+ |
void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) { |
50 |
+ |
info = the_info; |
51 |
+ |
nInfo = theNinfo; |
52 |
+ |
isInfoArray = 1; |
53 |
+ |
} |
54 |
+ |
|
55 |
+ |
|
56 |
|
void SimSetup::parseFile( char* fileName ){ |
57 |
|
|
58 |
|
#ifdef IS_MPI |
598 |
|
|
599 |
|
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
600 |
|
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
601 |
+ |
else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; |
602 |
|
else{ |
603 |
|
sprintf( painCave.errMsg, |
604 |
|
"SimSetup Error. Unrecognized force field -> %s\n", |
1045 |
|
the_ff = new LJFF(); |
1046 |
|
break; |
1047 |
|
|
1048 |
+ |
case FF_EAM: |
1049 |
+ |
the_ff = new EAM_FF(); |
1050 |
+ |
break; |
1051 |
+ |
|
1052 |
|
default: |
1053 |
|
sprintf( painCave.errMsg, |
1054 |
|
"SimSetup Error. Unrecognized force field in case statement.\n"); |