From 9a3c5219a687afc07a8c9936b22bcec1d5fa9d0b Mon Sep 17 00:00:00 2001 From: Anatoly Titov Date: Tue, 6 Jun 2017 11:37:10 +0300 Subject: [PATCH] cleaned up for diploma --- src/domains.cpp | 27 +++++---------------------- 1 file changed, 5 insertions(+), 22 deletions(-) diff --git a/src/domains.cpp b/src/domains.cpp index cf88944..31709a7 100644 --- a/src/domains.cpp +++ b/src/domains.cpp @@ -43,15 +43,10 @@ #include #include #include -#include -#include #include #include -#include #include -#include -#include #include #define MAX_NTRICVEC 12 @@ -203,12 +198,12 @@ bool check_domsizes(std::vector< std::vector< int > > cd_domsizes, int cd_domain return false; } -void print_domains(std::vector< std::vector< int > > pd_domains, std::vector< int > index, std::string fnNdx_) { +void print_domains(std::vector< std::vector< int > > pd_domains, std::vector< int > index, std::string fnNdx_, int dms, double epsi, double delta) { FILE *fpNdx_; fpNdx_ = std::fopen(fnNdx_.c_str(), "w+"); int write_count; for (int i = 0; i < pd_domains.size(); i++) { - std::fprintf(fpNdx_, "[domain_%d]\n", i + 1); + std::fprintf(fpNdx_, "[domain_№_%3d_%3d_%4.3f_%4.3f]\n", i + 1, dms, epsi, delta); write_count = 0; for (int j = 0; j < pd_domains[i].size(); j++) { write_count++; @@ -224,13 +219,7 @@ void print_domains(std::vector< std::vector< int > > pd_domains, std::vector< in std::fclose(fpNdx_); } - /*! \brief - * Class used to compute free volume in a simulations box. - * - * Inherits TrajectoryAnalysisModule and all functions from there. - * Does not implement any new functionality. - * * \ingroup module_trajectoryanalysis */ class Domains : public TrajectoryAnalysisModule @@ -282,11 +271,10 @@ class Domains : public TrajectoryAnalysisModule real **w_rls; int bone; - double delta = 0.90; //0.95 // selectable - double epsi = 0.15; //0.30 // selectable + double delta = 0.90; // selectable + double epsi = 0.15; // selectable int domains_ePBC; - int DomainSearchingAlgorythm = 0; // selectable // Copy and assign disallowed by base. }; @@ -424,10 +412,6 @@ Domains::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, std::cout << "frame: " << frames << " analyzed\n"; } -//domains -s '/home/toluk/Develop/samples/reca_rd/reca_rd.mono.tpr' -f '/home/toluk/Develop/samples/reca_rd/reca_rd.mono.xtc' -select 'name CA' -//domains -s '/home/toluk/Develop/samples/banana_phone/pgk.md.non-sol.tpr' -f '/home/toluk/Develop/samples/banana_phone/pgk.md.non-sol.10th.xtc' -select 'name CA' -//domains -s '/home/toluk/Data/reca_rd/reca_rd.mono.tpr' -f '/home/toluk/Data/reca_rd/reca_rd.mono.xtc' - select 'name CA' - void Domains::finishAnalysis(int nframes) { @@ -464,11 +448,10 @@ void Domains::writeOutput() { std::cout << "making output file\n"; - print_domains(domains, index, fnNdx_); // see function for details | numbers from index + print_domains(domains, index, fnNdx_, domain_min_size, epsi, delta); // see function for details | numbers from index std::cout << "\n END \n"; } - /*! \brief * The main function for the analysis template. */ -- 2.22.0