14 |
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15 |
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// some defines for ensemble and Forcefield cases |
16 |
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|
17 |
< |
#define NVE_ENS 0 |
18 |
< |
#define NVT_ENS 1 |
19 |
< |
#define NPT_ENS 2 |
17 |
> |
#define NVE_ENS 0 |
18 |
> |
#define NVT_ENS 1 |
19 |
> |
#define NPTi_ENS 2 |
20 |
> |
#define NPTf_ENS 3 |
21 |
|
|
22 |
+ |
|
23 |
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#define FF_DUFF 0 |
24 |
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#define FF_LJ 1 |
25 |
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|
114 |
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|
115 |
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if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
116 |
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else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
117 |
< |
else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS; |
117 |
> |
else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
118 |
> |
ensembleCase = NPTi_ENS; |
119 |
> |
else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
120 |
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else{ |
121 |
|
sprintf( painCave.errMsg, |
122 |
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"SimSetup Warning. Unrecognized Ensemble -> %s, " |