VinaLC: Parallel Molecular Docking Program

Biochemical and Biophysical Systems Group
VinaLC version: 1.1.2

coords.h
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1 /*
2 
3  Copyright (c) 2006-2010, The Scripps Research Institute
4 
5  Licensed under the Apache License, Version 2.0 (the "License");
6  you may not use this file except in compliance with the License.
7  You may obtain a copy of the License at
8 
9  http://www.apache.org/licenses/LICENSE-2.0
10 
11  Unless required by applicable law or agreed to in writing, software
12  distributed under the License is distributed on an "AS IS" BASIS,
13  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
14  See the License for the specific language governing permissions and
15  limitations under the License.
16 
17  Author: Dr. Oleg Trott <ot14@columbia.edu>,
18  The Olson Lab,
19  The Scripps Research Institute
20 
21 */
22 
23 #ifndef VINA_COORDS_H
24 #define VINA_COORDS_H
25 
26 #include "conf.h"
27 #include "atom.h" // for atomv
28 
29 fl rmsd_upper_bound(const vecv& a, const vecv& b);
30 std::pair<sz, fl> find_closest(const vecv& a, const output_container& b);
31 void add_to_output_container(output_container& out, const output_type& t, fl min_rmsd, sz max_size);
32 
33 
34 #endif