NAMD
ComputeNonbondedStd.C
Go to the documentation of this file.
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 FULLDISP
29 #include "ComputeNonbondedBase.h"
30 #define CALCENERGY
31 #include "ComputeNonbondedBase.h"
32 #undef CALCENERGY
33 #undef FULLDISP
34 #define FULLELECT
35 #include "ComputeNonbondedBase.h"
36 #define CALCENERGY
37 #include "ComputeNonbondedBase.h"
38 #undef CALCENERGY
39 #define FULLDISP
40 #include "ComputeNonbondedBase.h"
41 #define CALCENERGY
42 #include "ComputeNonbondedBase.h"
43 #undef CALCENERGY
44 #undef FULLDISP
45 #define MERGEELECT
46 #include "ComputeNonbondedBase.h"
47 #define CALCENERGY
48 #include "ComputeNonbondedBase.h"
49 #undef CALCENERGY
50 #define FULLDISP
51 #include "ComputeNonbondedBase.h"
52 #define CALCENERGY
53 #include "ComputeNonbondedBase.h"
54 #undef CALCENERGY
55 #undef FULLDISP
56 #undef MERGEELECT
57 #define SLOWONLY
58 #include "ComputeNonbondedBase.h"
59 #define CALCENERGY
60 #include "ComputeNonbondedBase.h"
61 #undef CALCENERGY
62 #undef SLOWONLY
63 #undef FULLELECT
64 #undef NBTYPE
65 
66 #define NBTYPE NBSELF
67 #include "ComputeNonbondedBase.h"
68 #define CALCENERGY
69 #include "ComputeNonbondedBase.h"
70 #undef CALCENERGY
71 #define FULLDISP
72 #include "ComputeNonbondedBase.h"
73 #define CALCENERGY
74 #include "ComputeNonbondedBase.h"
75 #undef CALCENERGY
76 #undef FULLDISP
77 #define FULLELECT
78 #include "ComputeNonbondedBase.h"
79 #define CALCENERGY
80 #include "ComputeNonbondedBase.h"
81 #undef CALCENERGY
82 #define FULLDISP
83 #include "ComputeNonbondedBase.h"
84 #define CALCENERGY
85 #include "ComputeNonbondedBase.h"
86 #undef CALCENERGY
87 #undef FULLDISP
88 #define MERGEELECT
89 #include "ComputeNonbondedBase.h"
90 #define CALCENERGY
91 #include "ComputeNonbondedBase.h"
92 #undef CALCENERGY
93 #define FULLDISP
94 #include "ComputeNonbondedBase.h"
95 #define CALCENERGY
96 #include "ComputeNonbondedBase.h"
97 #undef CALCENERGY
98 #undef FULLDISP
99 #undef MERGEELECT
100 #define SLOWONLY
101 #include "ComputeNonbondedBase.h"
102 #define CALCENERGY
103 #include "ComputeNonbondedBase.h"
104 #undef CALCENERGY
105 #undef SLOWONLY
106 #undef FULLELECT
107 #undef NBTYPE
108 
109 
110 #define INTFLAG
111 #define CALCENERGY
112 
113 #define NBTYPE NBPAIR
114 #include "ComputeNonbondedBase.h"
115 #define FULLELECT
116 #include "ComputeNonbondedBase.h"
117 #define MERGEELECT
118 #include "ComputeNonbondedBase.h"
119 #undef MERGEELECT
120 #undef FULLELECT
121 #undef NBTYPE
122 
123 #define NBTYPE NBSELF
124 #include "ComputeNonbondedBase.h"
125 #define FULLELECT
126 #include "ComputeNonbondedBase.h"
127 #define MERGEELECT
128 #include "ComputeNonbondedBase.h"
129 #undef MERGEELECT
130 #undef FULLELECT
131 #undef NBTYPE
132 
133 #undef CALCENERGY
134 #undef INTFLAG
135 
136 // moved to ComputeNonbondedPprof.C
137 #if 0
138 
139 #define PPROFFLAG
140 #define CALCENERGY
141 
142 #define NBTYPE NBPAIR
143 #include "ComputeNonbondedBase.h"
144 #define FULLELECT
145 #include "ComputeNonbondedBase.h"
146 #define MERGEELECT
147 #include "ComputeNonbondedBase.h"
148 #undef MERGEELECT
149 #undef FULLELECT
150 #undef NBTYPE
151 
152 #define NBTYPE NBSELF
153 #include "ComputeNonbondedBase.h"
154 #define FULLELECT
155 #include "ComputeNonbondedBase.h"
156 #define MERGEELECT
157 #include "ComputeNonbondedBase.h"
158 #undef MERGEELECT
159 #undef FULLELECT
160 #undef NBTYPE
161 
162 #undef CALCENERGY
163 #undef PPROFFLAG
164 
165 #endif
166 
Generated by   doxygen 1.8.14