Adapt testcases for gapsys softcore
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / 14Interaction_ListedForcesPairsTest_Ifunc_2.xml
1 <?xml version="1.0"?>
2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
3 <ReferenceData>
4   <FunctionType Name="LJ14">
5     <FEP Name="Yes">
6       <Lambda Name="0">
7         <Sofcore Name="beutler">
8           <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
9           <Real Name="Epot LJ14">-0.79539132295421022</Real>
10           <Real Name="dVdlCoul ">0.3385142675285866</Real>
11           <Real Name="dVdlVdw ">0.83748154200529312</Real>
12           <Sequence Name="Forces">
13             <Int Name="Length">3</Int>
14             <Vector>
15               <Real Name="X">1.6088959673922179</Real>
16               <Real Name="Y">3.2177919347844322</Real>
17               <Real Name="Z">4.8266879021766504</Real>
18             </Vector>
19             <Vector>
20               <Real Name="X">0.89301764058624677</Real>
21               <Real Name="Y">1.7860352811724916</Real>
22               <Real Name="Z">2.6790529217587382</Real>
23             </Vector>
24             <Vector>
25               <Real Name="X">-2.5019136079784645</Real>
26               <Real Name="Y">-5.0038272159569237</Real>
27               <Real Name="Z">-7.5057408239353887</Real>
28             </Vector>
29           </Sequence>
30           <Shift-Forces Name="Shift-forces">
31             <Vector Name="Central">
32               <Real Name="X">-1.6088959673922179</Real>
33               <Real Name="Y">-3.2177919347844322</Real>
34               <Real Name="Z">-4.8266879021766504</Real>
35             </Vector>
36           </Shift-Forces>
37         </Sofcore>
38         <Sofcore Name="gapsys">
39           <Real Name="Epot Coulomb14">-0.33407655239047818</Real>
40           <Real Name="Epot LJ14">-0.79539132295421022</Real>
41           <Real Name="dVdlCoul ">0.33407655239047818</Real>
42           <Real Name="dVdlVdw ">0.79539132295421022</Real>
43           <Sequence Name="Forces">
44             <Int Name="Length">3</Int>
45             <Vector>
46               <Real Name="X">1.6088959673922179</Real>
47               <Real Name="Y">3.2177919347844322</Real>
48               <Real Name="Z">4.8266879021766504</Real>
49             </Vector>
50             <Vector>
51               <Real Name="X">0.89301764058624677</Real>
52               <Real Name="Y">1.7860352811724916</Real>
53               <Real Name="Z">2.6790529217587382</Real>
54             </Vector>
55             <Vector>
56               <Real Name="X">-2.5019136079784645</Real>
57               <Real Name="Y">-5.0038272159569237</Real>
58               <Real Name="Z">-7.5057408239353887</Real>
59             </Vector>
60           </Sequence>
61           <Shift-Forces Name="Shift-forces">
62             <Vector Name="Central">
63               <Real Name="X">-1.6088959673922179</Real>
64               <Real Name="Y">-3.2177919347844322</Real>
65               <Real Name="Z">-4.8266879021766504</Real>
66             </Vector>
67           </Shift-Forces>
68         </Sofcore>
69       </Lambda>
70       <Lambda Name="0.5">
71         <Sofcore Name="beutler">
72           <Real Name="Epot Coulomb14">-0.16595391778969223</Real>
73           <Real Name="Epot LJ14">-0.38738008371883476</Real>
74           <Real Name="dVdlCoul ">0.33402780694852929</Real>
75           <Real Name="dVdlVdw ">0.79497818749041516</Real>
76           <Sequence Name="Forces">
77             <Int Name="Length">3</Int>
78             <Vector>
79               <Real Name="X">0.77157606087074149</Real>
80               <Real Name="Y">1.5431521217414814</Real>
81               <Real Name="Z">2.3147281826122228</Real>
82             </Vector>
83             <Vector>
84               <Real Name="X">0.42958890996342458</Real>
85               <Real Name="Y">0.85917781992684816</Real>
86               <Real Name="Z">1.2887667298902727</Real>
87             </Vector>
88             <Vector>
89               <Real Name="X">-1.2011649708341661</Real>
90               <Real Name="Y">-2.4023299416683295</Real>
91               <Real Name="Z">-3.6034949125024953</Real>
92             </Vector>
93           </Sequence>
94           <Shift-Forces Name="Shift-forces">
95             <Vector Name="Central">
96               <Real Name="X">-0.77157606087074149</Real>
97               <Real Name="Y">-1.5431521217414814</Real>
98               <Real Name="Z">-2.3147281826122228</Real>
99             </Vector>
100           </Shift-Forces>
101         </Sofcore>
102         <Sofcore Name="gapsys">
103           <Real Name="Epot Coulomb14">-0.16703827619523909</Real>
104           <Real Name="Epot LJ14">-0.39769566147710511</Real>
105           <Real Name="dVdlCoul ">0.33407655239047818</Real>
106           <Real Name="dVdlVdw ">0.79539132295421022</Real>
107           <Sequence Name="Forces">
108             <Int Name="Length">3</Int>
109             <Vector>
110               <Real Name="X">0.80444798369610893</Real>
111               <Real Name="Y">1.6088959673922161</Real>
112               <Real Name="Z">2.4133439510883252</Real>
113             </Vector>
114             <Vector>
115               <Real Name="X">0.44650882029312339</Real>
116               <Real Name="Y">0.89301764058624578</Real>
117               <Real Name="Z">1.3395264608793691</Real>
118             </Vector>
119             <Vector>
120               <Real Name="X">-1.2509568039892323</Real>
121               <Real Name="Y">-2.5019136079784619</Real>
122               <Real Name="Z">-3.7528704119676943</Real>
123             </Vector>
124           </Sequence>
125           <Shift-Forces Name="Shift-forces">
126             <Vector Name="Central">
127               <Real Name="X">-0.80444798369610893</Real>
128               <Real Name="Y">-1.6088959673922161</Real>
129               <Real Name="Z">-2.4133439510883252</Real>
130             </Vector>
131           </Shift-Forces>
132         </Sofcore>
133       </Lambda>
134       <Lambda Name="1">
135         <Sofcore Name="beutler">
136           <Real Name="Epot Coulomb14">0</Real>
137           <Real Name="Epot LJ14">0</Real>
138           <Real Name="dVdlCoul ">0.32983398364534788</Real>
139           <Real Name="dVdlVdw ">0.75495162409282812</Real>
140           <Sequence Name="Forces">
141             <Int Name="Length">3</Int>
142             <Vector>
143               <Real Name="X">0</Real>
144               <Real Name="Y">0</Real>
145               <Real Name="Z">0</Real>
146             </Vector>
147             <Vector>
148               <Real Name="X">0</Real>
149               <Real Name="Y">0</Real>
150               <Real Name="Z">0</Real>
151             </Vector>
152             <Vector>
153               <Real Name="X">0</Real>
154               <Real Name="Y">0</Real>
155               <Real Name="Z">0</Real>
156             </Vector>
157           </Sequence>
158           <Shift-Forces Name="Shift-forces">
159             <Vector Name="Central">
160               <Real Name="X">0</Real>
161               <Real Name="Y">0</Real>
162               <Real Name="Z">0</Real>
163             </Vector>
164           </Shift-Forces>
165         </Sofcore>
166         <Sofcore Name="gapsys">
167           <Real Name="Epot Coulomb14">0</Real>
168           <Real Name="Epot LJ14">0</Real>
169           <Real Name="dVdlCoul ">0.33407654503379003</Real>
170           <Real Name="dVdlVdw ">0.79539132295421022</Real>
171           <Sequence Name="Forces">
172             <Int Name="Length">3</Int>
173             <Vector>
174               <Real Name="X">0</Real>
175               <Real Name="Y">0</Real>
176               <Real Name="Z">0</Real>
177             </Vector>
178             <Vector>
179               <Real Name="X">0</Real>
180               <Real Name="Y">0</Real>
181               <Real Name="Z">0</Real>
182             </Vector>
183             <Vector>
184               <Real Name="X">0</Real>
185               <Real Name="Y">0</Real>
186               <Real Name="Z">0</Real>
187             </Vector>
188           </Sequence>
189           <Shift-Forces Name="Shift-forces">
190             <Vector Name="Central">
191               <Real Name="X">0</Real>
192               <Real Name="Y">0</Real>
193               <Real Name="Z">0</Real>
194             </Vector>
195           </Shift-Forces>
196         </Sofcore>
197       </Lambda>
198     </FEP>
199   </FunctionType>
200 </ReferenceData>