enumeration of flip types (d5e71e70) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_ffl.cpp

+9 −8

Original line number	Diff line number	Diff line
		@@ -49,6 +49,7 @@ using namespace FixConst;

		enum {NOBIAS,BIAS};
		enum {CONSTANT,EQUAL,ATOM};
		enum {NO_FLIP, FLIP_RESCALE, FLIP_HARD, FLIP_SOFT};
		//#define FFL_DEBUG 1

		#define MAXLINE 1024
		@@ -92,18 +93,18 @@ FixFFL::FixFFL(LAMMPS lmp, int narg, char *arg) :
		// Flip type used, uses rescale if no flip is given
		if (narg == 8) {
		if (strcmp(arg[7],"no_flip") == 0) {
		flip_int = 0;
		flip_int = NO_FLIP;
		} else if (strcmp(arg[7],"rescale") == 0) {
		flip_int = 1;
		flip_int = FLIP_RESCALE;
		} else if (strcmp(arg[7],"hard") == 0) {
		flip_int = 2;
		flip_int = FLIP_HARD;
		} else if (strcmp(arg[7],"soft") == 0) {
		flip_int = 3;
		flip_int = FLIP_SOFT;
		} else {
		error->all(FLERR,"Illegal fix ffl flip type, only accepts : rescale - hard - soft - no_flip");
		}
		} else {
		flip_int = 1;
		flip_int = FLIP_RESCALE;
		}

		t_target=t_start;
		@@ -249,7 +250,7 @@ void FixFFL::ffl_integrate() {
		deltae-= v[i][k]*v[i][k] /ismi /ismi;

		//flips the sign of the momentum (HARD FLIP)
		if ( flip_int == 2) {
		if ( flip_int == FLIP_HARD) {
		if (v[i][k]*ffl_tmp2[nk] < 0.0) v[i][k] = -v[i][k];
		}

		@@ -258,7 +259,7 @@ void FixFFL::ffl_integrate() {
		}

		//rescale operation (RESCALE FLIP)
		if (flip_int == 1) {
		if (flip_int == FLIP_RESCALE) {
		nk=0;
		for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) {
		factor = sqrt ((v[i][0]v[i][0] + v[i][1]v[i][1] + v[i][2]*v[i][2]) /
		@@ -274,7 +275,7 @@ void FixFFL::ffl_integrate() {


		//soft flip operation (SOFT FLIP)
		if (flip_int == 3) {
		if (flip_int == FLIP_SOFT) {
		nk=0;
		for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) {
		factor = v[i][0]ffl_tmp2[nk] + v[i][1]ffl_tmp2[nk+1] + v[i][2]*ffl_tmp2[nk+2];

Admin message