C++ system headers included and enumeration of flip_int used;documentation corrected (799ffc58) · Commits · 郑智淋 / lammps

doc/src/fix_ffl.txt

+0 −5

Original line number	Diff line number	Diff line
		@@ -100,11 +100,6 @@ calculated by this fix is "extensive".

		[Restrictions:]

		The GLE thermostat in its current implementation should not be used
		with rigid bodies, SHAKE or RATTLE. It is expected that all the
		thermostatted degrees of freedom are fully flexible, and the sampled
		ensemble will not be correct otherwise.

		In order to perform constant-pressure simulations please use
		"fix press/berendsen"_fix_press_berendsen.html, rather than
		"fix npt"_fix_nh.html, to avoid duplicate integration of the

src/USER-MISC/fix_ffl.cpp

+18 −13

Original line number	Diff line number	Diff line
		@@ -22,9 +22,9 @@
		------------------------------------------------------------------------- */

		#include <mpi.h>
		#include <math.h>
		#include <string.h>
		#include <stdlib.h>
		#include <cmath>
		#include <cstring>
		#include <cstdlib>
		#include "fix_ffl.h"
		#include "math_extra.h"
		#include "atom.h"
		@@ -91,19 +91,24 @@ FixFFL::FixFFL(LAMMPS lmp, int narg, char *arg) :
		int seed = force->inumeric(FLERR,arg[6]);

		// Flip type used, uses rescale if no flip is given
		if (narg == 8) strcpy(flip_type,arg[7]);
		else strcpy(flip_type,"rescale");
		if (narg == 8) {
		if (strcmp(arg[7],"no_flip") == 0) {flip_int = 0;}
		else if ((strcmp(arg[7],"rescale") == 0) {flip_int = 1;}
		else if ((strcmp(arg[7],"hard") == 0) {flip_int = 2;}
		else if ((strcmp(arg[7],"soft") == 0) {flip_int = 3;}
		else {
		error->all(FLERR,"Illegal fix ffl flip type, only accepts : rescale - hard - soft - no_flip");
		}
		} else {
		flip_int = 1;
		}


		// Tests if the flip type is valid
		if ( strcmp(flip_type,"rescale") && strcmp(flip_type,"hard")
		&& strcmp(flip_type,"soft") && strcmp(flip_type,"no_flip") )
		error->all(FLERR,"Illegal fix ffl flip type, only accepts : rescale - hard - soft - no_flip");

		if ( strcmp(flip_type,"no_flip") == 0 ) flip_int = 0;
		if ( strcmp(flip_type,"rescale") == 0 ) flip_int = 1;
		if ( strcmp(flip_type,"hard") == 0 ) flip_int = 2;
		if ( strcmp(flip_type,"soft") == 0 ) flip_int = 3;
		// if ( strcmp(flip_type,"no_flip") == 0 ) flip_int = 0;
		// if ( strcmp(flip_type,"rescale") == 0 ) flip_int = 1;
		// if ( strcmp(flip_type,"hard") == 0 ) flip_int = 2;
		// if ( strcmp(flip_type,"soft") == 0 ) flip_int = 3;

		t_target=t_start;
		const double kT = t_target * force->boltz / force->mvv2e;

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