2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2011,2012,2013,2014,2015, 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.
37 #include <gromacs/trajectoryanalysis.h>
38 #include <gromacs/selection/nbsearch.h>
39 #include <gromacs/math/vec.h>
44 * Template class to serve as a basis for user analysis tools.
46 class SANS : public TrajectoryAnalysisModule
51 virtual void initOptions(IOptionsContainer *options,
52 TrajectoryAnalysisSettings *settings);
53 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
54 const TopologyInformation &top);
55 virtual void initAfterFirstFrame(const TrajectoryAnalysisSettings &settings,
56 const t_trxframe &fr);
59 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
60 TrajectoryAnalysisModuleData *pdata);
62 virtual void finishAnalysis(int nframes);
63 virtual void writeOutput();
68 double Gaussian(double value, double sigma, RVec Rpos, RVec Rgrid, RVec GridSpacing);
78 AnalysisNeighborhood nb_;
79 const TopologyInformation *top_;
80 std::vector < std::vector < std::vector<double>>> gausGrid_;
84 : cutoff_(1.0), grid_(0.05), boxScale_(1.0)
88 double SANS::Gaussian(double value, double sigma, RVec Rpos, RVec Rgrid, RVec GridSpacing)
90 return value*M_PI*M_PI*GridSpacing[XX]*GridSpacing[YY]*GridSpacing[ZZ]*exp(-distance2(Rpos, Rgrid)/(2*sigma*sigma))/(std::sqrt(2.0)*sigma*sigma*sigma*108.);
94 SANS::initOptions(IOptionsContainer *options,
95 TrajectoryAnalysisSettings *settings)
97 static const char *const desc[] = {
98 "Analysis tool for finding molecular core."
101 // Add the descriptive text (program help text) to the options
102 settings->setHelpText(desc);
103 // Add option for cutoff constant
104 options->addOption(DoubleOption("cutoff")
106 .description("cutoff for neighbour search"));
107 options->addOption(DoubleOption("grid")
109 .description("grid spacing for gaus grid"));
110 options->addOption(DoubleOption("boxscale")
112 .description("box scaling for gaus grid"));
116 SANS::initAnalysis(const TrajectoryAnalysisSettings &settings,
117 const TopologyInformation &top)
119 nb_.setCutoff(cutoff_);
125 SANS::initAfterFirstFrame(const TrajectoryAnalysisSettings &settings,
126 const t_trxframe &fr)
128 // set gridpoints and grid spacing for orthogonal boxes only....
129 for (int i = 0; i < DIM; i++)
131 gridSpacing_[i] = grid_;
132 gridPoints_[i] = static_cast<int>(std::ceil(fr.box[i][i]*boxScale_/grid_));
135 gausGrid_.resize(gridPoints_[XX], std::vector < std::vector < double>>(gridPoints_[YY], std::vector<double>(gridPoints_[ZZ])));
139 SANS::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
140 TrajectoryAnalysisModuleData *pdata)
142 RVec GridSpacing(0.1, 0.1, 0.1);
143 AnalysisNeighborhoodSearch nbsearch = nb_.initSearch(pbc, AnalysisNeighborhoodPositions(fr.x, fr.natoms));
145 t_topology *top = top_->topology();
147 fprintf(stderr, "Box dimensions:\n");
148 for (int i = 0; i < DIM; i++)
150 fprintf(stderr, "[ ");
151 for (int j = 0; j < DIM; j++)
153 fprintf(stderr, " %f ", fr.box[i][j]);
155 fprintf(stderr, " ]\n");
157 // main loop over grid points
158 for (int i = 0; i < gridPoints_[XX]; i++)
160 for (int j = 0; j < gridPoints_[YY]; j++)
162 for (int k = 0; k < gridPoints_[ZZ]; k++)
164 RVec point(i*gridSpacing_[XX], j*gridSpacing_[YY], k*gridSpacing_[ZZ]);
165 AnalysisNeighborhoodPairSearch pairSearch = nbsearch.startPairSearch(point.as_vec());
166 AnalysisNeighborhoodPair pair;
167 while (pairSearch.findNextPair(&pair))
169 // fprintf(stderr,"point = [ %f %f %f ]\n", point[XX],point[YY],point[ZZ]);
170 // fprintf(stderr,"Index %d\n", pair.refIndex());
171 // fprintf(stderr,"dx = (%f, %f, %f)\n", pair.dx()[XX], pair.dx()[YY], pair.dx()[ZZ] );
172 // fprintf(stderr,"ref = (%f, %f, %f)\n", fr.x[pair.refIndex()][XX], fr.x[pair.refIndex()][YY], fr.x[pair.refIndex()][ZZ]);
173 // fprintf(stderr,"ref_dx = (%f, %f, %f)\n", GridSpacing[XX]+pair.dx()[XX], GridSpacing[YY]+pair.dx()[YY], GridSpacing[ZZ]+pair.dx()[ZZ] );
174 RVec refPos(point[XX]+pair.dx()[XX], point[YY]+pair.dx()[YY], point[ZZ]+pair.dx()[ZZ]);
175 // fprintf(stderr,"refPos = [ %f %f %f ]\n", refPos[XX], refPos[YY], refPos[ZZ]);
176 // fprintf(stderr, "Mass = %f, Radius = %f\n", top->atoms.atom[pair.refIndex()].m, top->atomtypes.radius[top->atoms.atom[pair.refIndex()].type]);
177 gausGrid_[i][j][k] += Gaussian(top->atoms.atom[pair.refIndex()].m, 2., refPos, point, gridSpacing_);
179 fprintf(stderr, "GausGrid[%d, %d, %d] = %f\n", i, j, k, gausGrid_[i][j][k]);
183 // only for orthogonal boxes...
184 fprintf(stderr, "NX = %d, NY = %d, NZ = %d\n", gridPoints_[XX], gridPoints_[YY], gridPoints_[ZZ]);
188 SANS::finishAnalysis(int nframes)
199 * The main function for the analysis template.
202 main(int argc, char *argv[])
204 return gmx::TrajectoryAnalysisCommandLineRunner::runAsMain<SANS>(argc, argv);