Fixed compilation issues (74d6e528) · Commits · 郑智淋 / lammps

src/USER-PHONON/third_order.cpp

+12 −11

Original line number	Diff line number	Diff line
		@@ -2,18 +2,17 @@
		// Created by charlie sievers on 7/5/18.
		//


		#include <mpi.h>
		#include <cstdlib>
		#include <cmath>
		#include <cstring>
		#include "third_order.h"
		#include "atom.h"
		#include "complex"
		#include "domain.h"
		#include "comm.h"
		#include "error.h"
		#include "group.h"
		#include "force.h"
		#include "memory.h"
		#include "math_extra.h"
		#include "bond.h"
		#include "angle.h"
		#include "dihedral.h"
		@@ -25,6 +24,8 @@
		#include "timer.h"
		#include "finish.h"
		#include <algorithm>
		#include "complex"



		using namespace LAMMPS_NS;
		@@ -89,8 +90,8 @@ void ThirdOrder::command(int narg, char **arg)
		MPI_Comm_rank(world,&me);

		if (domain->box_exist == 0)
		error->all(FLERR,"Dynamical_matrix command before simulation box is defined");
		if (narg < 2) error->all(FLERR,"Illegal dynamical_matrix command");
		error->all(FLERR,"third_order command before simulation box is defined");
		if (narg < 2) error->all(FLERR,"Illegal third_order command");

		lmp->init();

		@@ -134,7 +135,7 @@ void ThirdOrder::command(int narg, char **arg)
		del = force->numeric(FLERR, arg[2]);

		if (atom->map_style == 0)
		error->all(FLERR,"Dynamical_matrix command requires an atom map, see atom_modify");
		error->all(FLERR,"third_order command requires an atom map, see atom_modify");

		// move atoms by 3-vector or specified variable(s)

		@@ -166,21 +167,21 @@ void ThirdOrder::command(int narg, char **arg)

		void ThirdOrder::options(int narg, char **arg)
		{
		if (narg < 0) error->all(FLERR,"Illegal dynamical_matrix command");
		if (narg < 0) error->all(FLERR,"Illegal third_order command");
		int iarg = 0;
		const char *filename = "third_order.dat";
		std::stringstream fss;

		while (iarg < narg) {
		if (strcmp(arg[iarg],"file") == 0) {
		if (iarg+2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
		if (iarg+2 > narg) error->all(FLERR, "Illegal third_order command");
		fss << arg[iarg + 1];
		filename = fss.str().c_str();
		file_flag = 1;
		iarg += 2;
		}
		else if (strcmp(arg[iarg],"binary") == 0) {
		if (iarg + 2 > narg) error->all(FLERR, "Illegal dynamical_matrix command");
		if (iarg + 2 > narg) error->all(FLERR, "Illegal third_order command");
		if (strcmp(arg[iarg+1],"gzip") == 0) {
		compressed = 1;
		}
		@@ -188,7 +189,7 @@ void ThirdOrder::options(int narg, char **arg)
		binaryflag = 1;
		}
		iarg += 2;
		} else error->all(FLERR,"Illegal dynamical_matrix command");
		} else error->all(FLERR,"Illegal third_order command");
		}
		if (file_flag == 1 and me == 0) {
		openfile(filename);

Admin message