add type 3 for handle extended dislocation. (d4427f42) · Commits · DeAn Wei / prodata

include/DDD.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -20,6 +20,6 @@
		#include <numeric>


		void HandleExtendedDislocation(InArgs_t *inArgs);
		void HandleExtendedDislocation_DDD(InArgs_t *inArgs);

		#endif

include/Home.h

+6 −1

Original line number	Diff line number	Diff line
		@@ -35,6 +35,8 @@ typedef struct {
		int type;

		vector<string> inpFiles, outFiles;
		vector<string> auxFiles;

		vector<Var_t> priVars;
		}InArgs_t;

		@@ -63,12 +65,14 @@ typedef enum{
		OPT_SEED,
		OPT_TYPE,
		OPT_PRIVATEVALS,
		OPT_AUXFILE,
		OPT_MAX
		}OPT_t;

		typedef enum{
		FTYPE_AVERAGE_LINES = 0,
		FTYPE_PROC_EXTEND_DIS,
		FTYPE_PROC_EXTEND_DIS_DDD,
		FTYPE_PROC_EXTEND_DIS_MD,
		FTYPE_MAX
		}FTYPE_t;

		@@ -94,4 +98,5 @@ typedef struct {
		vector<vector<double> > data;
		}LineList_t;


		#endif

include/ProDataIO.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -20,10 +20,13 @@
		#include <numeric>

		#include <iomanip>
		#include "MD.h"


		int ReadTecplotNormalData(string &file, Table_t &table);
		void WriteTecplotNormalData(const LineList_t &list, const string &file,
		double precision = 6);
		int ReadMGDataFile(const string &file, MgData_t &mgdata);
		int ReadDataFromMDLogFile(const vector<string> &files, LineList_t &list);

		#endif

include/Util.h

+5 −0

Original line number	Diff line number	Diff line
		@@ -19,6 +19,8 @@
		#include <algorithm>
		#include <numeric>

		#include "MD.h"


		typedef struct {
		double x,y,z;
		@@ -36,5 +38,8 @@ int GetColIDFromTable(const Table_t &table, const string &name);
		vector<double> GenerateSequence(double from, double to, double meshSize);
		void FoldBox(real8 boundMin[3], real8 boundMax[3], real8 x, real8 y, real8 *z);
		real8 LinearInterpolation(const Curve_t &curve, real8 x, real8 min = -1, real8 max = -1);
		void SwapTable(Table_t &table);
		void SwapLineList(LineList_t &list);
		void CleanMgData(MgData_t &mg);

		#endif

src/HandleExtendedDislocation.cpp

+45 −1

Original line number	Diff line number	Diff line
		@@ -5,6 +5,7 @@
		#include "Util.h"
		#include "ProDataIO.h"
		#include "DDD.h"
		#include "MD.h"

		using namespace std;

		@@ -14,7 +15,7 @@ bool cmp(Point_t p, Point_t q)
		return(p.x < q.x);
		}

		void HandleExtendedDislocation(InArgs_t *inArgs)
		void HandleExtendedDislocation_DDD(InArgs_t *inArgs)
		{
		Table_t table;
		real8 cubel = 20000, boundMin[3], boundMax[3];
		@@ -152,7 +153,50 @@ void HandleExtendedDislocation(InArgs_t *inArgs)
		}


		bool com(Atom_t p, Atom_t q){
		return(p.y < q.y);
		}
		void HandleExtendedDislocation_MD(InArgs_t *inArgs)
		{
		int i, j, file, index;
		double cutofflen = 2.556;
		MgData_t mg;
		LineList_t list;
		string cutoffName("cutoff"), dvarName("dvar"), dvar("c_vcna");

		if((index = GetValID(inArgs->priVars, cutoffName)) < inArgs->priVars.size()){
		cutofflen = atof(inArgs->priVars[index].vals[0].c_str());
		}
		printf("The cut-off (cutoff) length is %f\n", cutofflen);

		if((index = GetValID(inArgs->priVars, dvarName)) < inArgs->priVars.size()){
		dvar = inArgs->priVars[index].vals[0];
		}
		printf("The determined var (dvar) is %s\n", dvar.c_str());

		ReadDataFromMDLogFile(inArgs->auxFiles, list);

		for(file=0; file<inArgs->inpFiles.size(); file++){
		ReadMGDataFile(inArgs->inpFiles[file], mg);
		sort(mg.atom.begin(), mg.atom.end(), com);

		#if 0
		printf("Timestep %d, Atoms %d, Bouds %s %s %s, ",
		mg.timestep, mg.atoms, mg.bounds[0].c_str(),
		mg.bounds[1].c_str(), mg.bounds[2].c_str());
		printf("Box %e %e %e %e %e %e\n", mg.box[0], mg.box[1],
		mg.box[2], mg.box[3], mg.box[4], mg.box[5]);

		printf("variables are ");
		for(i=0; i<mg.variables.size(); i++){
		printf("%s(%d) ", mg.variables[i].c_str(), (int)mg.atom.size());
		}
		printf("\n");
		#endif

		}
		return;
		}