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 // FULLDISP requires FULLELECT
19 // FULLDISP for now is single time stepping so with MERGEELECT
20 
21 #include "ComputeNonbondedInl.h"
22 
23 #define NBTYPE NBPAIR
24 #include "ComputeNonbondedBase.h"
25 #define CALCENERGY
26 #include "ComputeNonbondedBase.h"
27 #undef CALCENERGY
28 #define FULLELECT
29 #include "ComputeNonbondedBase.h"
30 #define CALCENERGY
31 #include "ComputeNonbondedBase.h"
32 #undef CALCENERGY
33 #define MERGEELECT
34 #include "ComputeNonbondedBase.h"
35 #define CALCENERGY
36 #include "ComputeNonbondedBase.h"
37 #undef CALCENERGY
38 #define FULLDISP
39 #include "ComputeNonbondedBase.h"
40 #define CALCENERGY
41 #include "ComputeNonbondedBase.h"
42 #undef CALCENERGY
43 #undef FULLDISP
44 #undef MERGEELECT
45 #define SLOWONLY
46 #include "ComputeNonbondedBase.h"
47 #define CALCENERGY
48 #include "ComputeNonbondedBase.h"
49 #undef CALCENERGY
50 #undef SLOWONLY
51 #undef FULLELECT
52 #undef NBTYPE
53 
54 #define NBTYPE NBSELF
55 #include "ComputeNonbondedBase.h"
56 #define CALCENERGY
57 #include "ComputeNonbondedBase.h"
58 #undef CALCENERGY
59 #define FULLELECT
60 #include "ComputeNonbondedBase.h"
61 #define CALCENERGY
62 #include "ComputeNonbondedBase.h"
63 #undef CALCENERGY
64 #define MERGEELECT
65 #include "ComputeNonbondedBase.h"
66 #define CALCENERGY
67 #include "ComputeNonbondedBase.h"
68 #undef CALCENERGY
69 #define FULLDISP
70 #include "ComputeNonbondedBase.h"
71 #define CALCENERGY
72 #include "ComputeNonbondedBase.h"
73 #undef CALCENERGY
74 #undef FULLDISP
75 #undef MERGEELECT
76 #define SLOWONLY
77 #include "ComputeNonbondedBase.h"
78 #define CALCENERGY
79 #include "ComputeNonbondedBase.h"
80 #undef CALCENERGY
81 #undef SLOWONLY
82 #undef FULLELECT
83 #undef NBTYPE
84 
85 
86 #define INTFLAG
87 #define CALCENERGY
88 
89 #define NBTYPE NBPAIR
90 #include "ComputeNonbondedBase.h"
91 #define FULLELECT
92 #include "ComputeNonbondedBase.h"
93 #define MERGEELECT
94 #include "ComputeNonbondedBase.h"
95 #undef MERGEELECT
96 #undef FULLELECT
97 #undef NBTYPE
98 
99 #define NBTYPE NBSELF
100 #include "ComputeNonbondedBase.h"
101 #define FULLELECT
102 #include "ComputeNonbondedBase.h"
103 #define MERGEELECT
104 #include "ComputeNonbondedBase.h"
105 #undef MERGEELECT
106 #undef FULLELECT
107 #undef NBTYPE
108 
109 #undef CALCENERGY
110 #undef INTFLAG
111 
112 // moved to ComputeNonbondedPprof.C
113 #if 0
114 
115 #define PPROFFLAG
116 #define CALCENERGY
117 
118 #define NBTYPE NBPAIR
119 #include "ComputeNonbondedBase.h"
120 #define FULLELECT
121 #include "ComputeNonbondedBase.h"
122 #define MERGEELECT
123 #include "ComputeNonbondedBase.h"
124 #undef MERGEELECT
125 #undef FULLELECT
126 #undef NBTYPE
127 
128 #define NBTYPE NBSELF
129 #include "ComputeNonbondedBase.h"
130 #define FULLELECT
131 #include "ComputeNonbondedBase.h"
132 #define MERGEELECT
133 #include "ComputeNonbondedBase.h"
134 #undef MERGEELECT
135 #undef FULLELECT
136 #undef NBTYPE
137 
138 #undef CALCENERGY
139 #undef PPROFFLAG
140 
141 #endif
142 
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