OpenStructure
steep.hh
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1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
7 // the terms of the GNU Lesser General Public License as published by the Free
8 // Software Foundation; either version 3.0 of the License, or (at your option)
9 // any later version.
10 // This library is distributed in the hope that it will be useful, but WITHOUT
11 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
14 //
15 // You should have received a copy of the GNU Lesser General Public License
16 // along with this library; if not, write to the Free Software Foundation, Inc.,
17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
19 
20 #ifndef OST_MM_STEEP_HH
21 #define OST_MM_STEEP_HH
22 
23 #include <ost/base.hh>
24 #include <cmath>
25 #include <sstream>
26 #include <vector>
27 #include <iostream>
28 #include <cstdio>
29 #include <ctime>
30 
31 #include <ost/message.hh>
32 
33 namespace OpenMM{
34  class Context; //hacky way of telling the Context is around.
35  //will be included in source file to avoid
36  //dependencies on external libraries
37 }
38 
39 namespace ost { namespace mol { namespace mm{
40 
41 
42 class Steep {
43 public:
44  static bool Minimize(OpenMM::Context& context, double tolerance = 100, uint maxIterations = 1000);
45 };
46 
47 }}}
48 
49 #endif
static bool Minimize(OpenMM::Context &context, double tolerance=100, uint maxIterations=1000)
unsigned int uint
Definition: base.hh:29
Definition: base.dox:1