NAMD
ComputeNonbondedStd.C
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1 
7 /*
8  Common operations for ComputeNonbonded classes
9 */
10 
11 // DMK - CHECK/DEBUG - Atom Separation (water vs. non-water)
12 #include "common.h"
13 #include "NamdTypes.h"
14 #if NAMD_SeparateWaters != 0
15  #define DEFINE_CHECK_WATER_SEPARATION
16 #endif
17 
18 
19 #include "ComputeNonbondedInl.h"
20 
21 #define NBTYPE NBPAIR
22 #include "ComputeNonbondedBase.h"
23 #define CALCENERGY
24 #include "ComputeNonbondedBase.h"
25 #undef CALCENERGY
26 #define FULLELECT
27 #include "ComputeNonbondedBase.h"
28 #define CALCENERGY
29 #include "ComputeNonbondedBase.h"
30 #undef CALCENERGY
31 #define MERGEELECT
32 #include "ComputeNonbondedBase.h"
33 #define CALCENERGY
34 #include "ComputeNonbondedBase.h"
35 #undef CALCENERGY
36 #undef MERGEELECT
37 #define SLOWONLY
38 #include "ComputeNonbondedBase.h"
39 #define CALCENERGY
40 #include "ComputeNonbondedBase.h"
41 #undef CALCENERGY
42 #undef SLOWONLY
43 #undef FULLELECT
44 #undef NBTYPE
45 
46 #define NBTYPE NBSELF
47 #include "ComputeNonbondedBase.h"
48 #define CALCENERGY
49 #include "ComputeNonbondedBase.h"
50 #undef CALCENERGY
51 #define FULLELECT
52 #include "ComputeNonbondedBase.h"
53 #define CALCENERGY
54 #include "ComputeNonbondedBase.h"
55 #undef CALCENERGY
56 #define MERGEELECT
57 #include "ComputeNonbondedBase.h"
58 #define CALCENERGY
59 #include "ComputeNonbondedBase.h"
60 #undef CALCENERGY
61 #undef MERGEELECT
62 #define SLOWONLY
63 #include "ComputeNonbondedBase.h"
64 #define CALCENERGY
65 #include "ComputeNonbondedBase.h"
66 #undef CALCENERGY
67 #undef SLOWONLY
68 #undef FULLELECT
69 #undef NBTYPE
70 
71 
72 #define INTFLAG
73 #define CALCENERGY
74 
75 #define NBTYPE NBPAIR
76 #include "ComputeNonbondedBase.h"
77 #define FULLELECT
78 #include "ComputeNonbondedBase.h"
79 #define MERGEELECT
80 #include "ComputeNonbondedBase.h"
81 #undef MERGEELECT
82 #undef FULLELECT
83 #undef NBTYPE
84 
85 #define NBTYPE NBSELF
86 #include "ComputeNonbondedBase.h"
87 #define FULLELECT
88 #include "ComputeNonbondedBase.h"
89 #define MERGEELECT
90 #include "ComputeNonbondedBase.h"
91 #undef MERGEELECT
92 #undef FULLELECT
93 #undef NBTYPE
94 
95 #undef CALCENERGY
96 #undef INTFLAG
97 
98 // moved to ComputeNonbondedPprof.C
99 #if 0
100 
101 #define PPROFFLAG
102 #define CALCENERGY
103 
104 #define NBTYPE NBPAIR
105 #include "ComputeNonbondedBase.h"
106 #define FULLELECT
107 #include "ComputeNonbondedBase.h"
108 #define MERGEELECT
109 #include "ComputeNonbondedBase.h"
110 #undef MERGEELECT
111 #undef FULLELECT
112 #undef NBTYPE
113 
114 #define NBTYPE NBSELF
115 #include "ComputeNonbondedBase.h"
116 #define FULLELECT
117 #include "ComputeNonbondedBase.h"
118 #define MERGEELECT
119 #include "ComputeNonbondedBase.h"
120 #undef MERGEELECT
121 #undef FULLELECT
122 #undef NBTYPE
123 
124 #undef CALCENERGY
125 #undef PPROFFLAG
126 
127 #endif
128 
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