From b36e3faf57a897c3ba559fa493b154a926af4121 Mon Sep 17 00:00:00 2001 From: Alexey Shvetsov Date: Mon, 17 Sep 2018 22:38:00 +0300 Subject: [PATCH] Up --- src/sans.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/sans.cpp b/src/sans.cpp index 19c2827..3a398e0 100644 --- a/src/sans.cpp +++ b/src/sans.cpp @@ -66,7 +66,7 @@ class SANS : public TrajectoryAnalysisModule virtual void writeOutput(); private: - class ModuleData; + //class ModuleData; double Gaussian(double value, double sigma, RVec Rpos, RVec Rgrid, RVec GridSpacing); @@ -79,7 +79,8 @@ class SANS : public TrajectoryAnalysisModule AnalysisNeighborhood nb_; const TopologyInformation *top_; - std::vector < std::vector < std::vector>> gausGrid_; + std::vector< std::vector < std::vector>> gausGrid_; + std::vector>> isSolvent_; std::vector vdw_radius_; }; @@ -165,6 +166,7 @@ SANS::initAfterFirstFrame(const TrajectoryAnalysisSettings &settings, } // prepare gausGrid gausGrid_.resize(gridPoints_[XX], std::vector < std::vector < double>>(gridPoints_[YY], std::vector(gridPoints_[ZZ]))); + isSolvent_.resize(gridPoints_[XX], std::vector < std::vector < bool>>(gridPoints_[YY], std::vector(gridPoints_[ZZ]))); } void @@ -210,6 +212,8 @@ SANS::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, //fprintf(stderr, "Gausian = %3.8f\n",Gaussian(top->atoms.atom[pair.refIndex()].m, 0.2, refPos, point, gridSpacing_)*AMU/((NANO*NANO*NANO)*(gridSpacing_[XX]*gridSpacing_[YY]*gridSpacing_[ZZ]))); //gausGrid_[i][j][k] += Gaussian(top->atoms.atom[pair.refIndex()].m, 0.1, refPos, point, gridSpacing_)*AMU/((NANO*NANO*NANO)*(gridSpacing_[XX]*gridSpacing_[YY]*gridSpacing_[ZZ])); gausGrid_[i][j][k] += Gaussian(top->atoms.atom[pair.refIndex()].m, vdw_radius_[pair.refIndex()], refPos, point, gridSpacing_)*AMU/((NANO*NANO*NANO)*(gridSpacing_[XX]*gridSpacing_[YY]*gridSpacing_[ZZ])); + // Mark if this is a pure solvent point e.g. no non-solvent atoms within cut-off + } fprintf(stderr, "GausGrid[%d, %d, %d] = %f\n", i, j, k, gausGrid_[i][j][k]); } -- 2.22.0