2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
38 #include "gromacs/options/basicoptions.h"
39 #include "gromacs/options/filenameoption.h"
40 #include "gromacs/selection/selectionoption.h"
44 class PyOptionsHolder {
46 class DuplicateOption : public std::exception {
48 virtual const char* what() const noexcept;
50 gmx::DoubleOption doubleOption(const char*, double = 0);
51 gmx::IntegerOption integerOption(const char*, int = 0);
52 gmx::StringOption stringOption(const char*, const char* = 0);
53 gmx::BooleanOption booleanOption(const char*, bool = 0);
54 gmx::SelectionOption selectionOption(const char*);
55 gmx::FileNameOption fileNameOption(const char*, const char* = 0);
56 PyObject* get_value(const char*);
57 // TODO: destructor (need to handle each type separately)
58 // TODO: support for vector options
64 std::map<std::string, option_value> storage;
69 #include "gromacs/utility/gmxassert.h"
71 const char* PyOptionsHolder::DuplicateOption::what() const noexcept {
72 return "This option is already defined";
75 gmx::DoubleOption PyOptionsHolder::doubleOption(const char *name, double def) {
76 if (storage.count(name))
77 throw DuplicateOption();
79 double *store = new double;
81 gmx::DoubleOption option(name);
83 storage[name] = {store, "d"};
88 gmx::IntegerOption PyOptionsHolder::integerOption(const char *name, int def) {
89 if (storage.count(name))
90 throw DuplicateOption();
94 gmx::IntegerOption option(name);
96 storage[name] = {store, "i"};
101 gmx::StringOption PyOptionsHolder::stringOption(const char *name, const char* def) {
102 if (storage.count(name))
103 throw DuplicateOption();
105 std::string *store = new std::string;
107 gmx::StringOption option(name);
109 storage[name] = {store, "s"};
114 gmx::BooleanOption PyOptionsHolder::booleanOption(const char *name, bool def) {
115 if (storage.count(name))
116 throw DuplicateOption();
118 bool *store = new bool;
120 gmx::BooleanOption option(name);
122 storage[name] = {store, "b"};
127 gmx::SelectionOption PyOptionsHolder::selectionOption(const char *name) {
128 if (storage.count(name))
129 throw DuplicateOption();
131 gmx::Selection *store = new gmx::Selection;
132 gmx::SelectionOption option(name);
135 storage[name] = {store, "S"};
140 gmx::FileNameOption PyOptionsHolder::fileNameOption(const char *name, const char* def) {
141 if (storage.count(name))
142 throw DuplicateOption();
144 std::string *store = new std::string;
145 gmx::FileNameOption option(name);
147 option.defaultBasename(def); // Docs say to set default value like this
148 storage[name] = {store, "f"};
153 PyObject* PyOptionsHolder::get_value(const char *name) {
154 if (!storage.count(name))
157 option_value v = storage[name];
160 return sipBuildResult(NULL, v.type, *((double*) v.value));
163 return sipBuildResult(NULL, v.type, *((int*) v.value));
165 case 's': // std::string
166 return sipBuildResult(NULL, v.type, ((std::string*) v.value)->data());
169 return sipBuildResult(NULL, v.type, *((bool*) v.value));
171 case 'S': // Selection
172 return sipConvertFromType((gmx::Selection*) v.value, sipType_Selection, NULL);
174 case 'f': // FileNameOption
175 return sipBuildResult(NULL, "A", ((std::string*) v.value)->data());
179 GMX_ASSERT(false, "Some type is not handled in PyOptionsHolder.get_value");
184 %Exception PyOptionsHolder::DuplicateOption {
187 PyErr_SetString(PyExc_ValueError, sipExceptionRef.what());
192 class PyOptionsHolder {
194 #include "gromacs/options/basicoptions.h"
198 DoubleOption doubleOption(const char *name, double def = 0) throw (PyOptionsHolder::DuplicateOption);
199 IntegerOption integerOption(const char *name, int def = 0) throw (PyOptionsHolder::DuplicateOption);
200 StringOption stringOption(const char *name, const char *def = 0) throw (PyOptionsHolder::DuplicateOption);
201 BooleanOption booleanOption(const char *name, bool def = 0) throw (PyOptionsHolder::DuplicateOption);
202 SelectionOption selectionOption(const char *name) throw (PyOptionsHolder::DuplicateOption);
203 FileNameOption fileNameOption(const char *name, const char *def = 0) throw (PyOptionsHolder::DuplicateOption);
204 SIP_PYOBJECT __getitem__(const char *name);
206 sipRes = sipCpp->get_value(a0);
210 PyErr_SetString(PyExc_KeyError, "Invalid option name");