Merge pull request #1667 from edwardsmith999/master (102db258) · Commits · 郑智淋 / lammps

doc/src/compute_bond_local.txt

+6 −1

Original line number	Diff line number	Diff line
		@@ -15,10 +15,11 @@ compute ID group-ID bond/local value1 value2 ... keyword args ... :pre
		ID, group-ID are documented in "compute"_compute.html command :ulb,l
		bond/local = style name of this compute command :l
		one or more values may be appended :l
		value = {dist} or {engpot} or {force} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l
		value = {dist} or {engpot} or {force} or {fx} or {fy} or {fz} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l
		{dist} = bond distance
		{engpot} = bond potential energy
		{force} = bond force :pre
		{fx},{fy},{fz} = components of bond force
		{engvib} = bond kinetic energy of vibration
		{engrot} = bond kinetic energy of rotation
		{engtrans} = bond kinetic energy of translation
		@@ -38,6 +39,7 @@ keyword = {set} :l

		compute 1 all bond/local engpot
		compute 1 all bond/local dist engpot force :pre
		compute 1 all bond/local dist fx fy fz :pre
		compute 1 all angle/local dist v_distsq set dist d :pre

		[Description:]
		@@ -59,6 +61,9 @@ based on the current separation of the pair of atoms in the bond.
		The value {force} is the magnitude of the force acting between the
		pair of atoms in the bond.

		The values {fx}, {fy}, and {fz} are the xyz components of
		{force} between the pair of atoms in the bond.

		The remaining properties are all computed for motion of the two atoms
		relative to the center of mass (COM) velocity of the 2 atoms in the
		bond.

src/compute_bond_local.cpp

+15 −2

Original line number	Diff line number	Diff line
		@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
		#define DELTA 10000
		#define EPSILON 1.0e-12

		enum{DIST,VELVIB,OMEGA,ENGTRANS,ENGVIB,ENGROT,ENGPOT,FORCE,VARIABLE};
		enum{DIST,VELVIB,OMEGA,ENGTRANS,ENGVIB,ENGROT,ENGPOT,FORCE,FX,FY,FZ,VARIABLE};

		/* ---------------------------------------------------------------------- */

		@@ -64,6 +64,9 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS lmp, int narg, char *arg) :
		if (strcmp(arg[iarg],"dist") == 0) bstyle[nvalues++] = DIST;
		else if (strcmp(arg[iarg],"engpot") == 0) bstyle[nvalues++] = ENGPOT;
		else if (strcmp(arg[iarg],"force") == 0) bstyle[nvalues++] = FORCE;
		else if (strcmp(arg[iarg],"fx") == 0) bstyle[nvalues++] = FX;
		else if (strcmp(arg[iarg],"fy") == 0) bstyle[nvalues++] = FY;
		else if (strcmp(arg[iarg],"fz") == 0) bstyle[nvalues++] = FZ;
		else if (strcmp(arg[iarg],"engvib") == 0) bstyle[nvalues++] = ENGVIB;
		else if (strcmp(arg[iarg],"engrot") == 0) bstyle[nvalues++] = ENGROT;
		else if (strcmp(arg[iarg],"engtrans") == 0) bstyle[nvalues++] = ENGTRANS;
		@@ -127,7 +130,8 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS lmp, int narg, char *arg) :
		singleflag = 0;
		velflag = 0;
		for (int i = 0; i < nvalues; i++) {
		if (bstyle[i] == ENGPOT \|\| bstyle[i] == FORCE) singleflag = 1;
		if (bstyle[i] == ENGPOT \|\| bstyle[i] == FORCE \|\| bstyle[i] == FX \|\|
		bstyle[i] == FY \|\| bstyle[i] == FZ) singleflag = 1;
		if (bstyle[i] == VELVIB \|\| bstyle[i] == OMEGA \|\| bstyle[i] == ENGTRANS \|\|
		bstyle[i] == ENGVIB \|\| bstyle[i] == ENGROT) velflag = 1;
		}
		@@ -393,6 +397,15 @@ int ComputeBondLocal::compute_bonds(int flag)
		case FORCE:
		ptr[n] = sqrt(rsq)*fbond;
		break;
		case FX:
		ptr[n] = dx*fbond;
		break;
		case FY:
		ptr[n] = dy*fbond;
		break;
		case FZ:
		ptr[n] = dz*fbond;
		break;
		case ENGVIB:
		ptr[n] = engvib;
		break;

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