Minor tweaks (6a26094d) · Commits · 郑智淋 / lammps

src/SNAP/compute_sna_atom.cpp

+1 −2

Original line number	Diff line number	Diff line
		@@ -117,7 +117,6 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS lmp, int narg, char *arg) :
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		int jelem = force->inumeric(FLERR,arg[iarg+2+i]);
		printf("%d %d %d %d\n",ntypes,nelements,i,jelem);
		if (jelem < 0 \|\| jelem >= nelements)
		error->all(FLERR,"Illegal compute sna/atom command");
		map[i+1] = jelem;
		@@ -128,7 +127,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Illegal compute sna/atom command");
		bnormflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"wselfall") == 0) {
		} else if (strcmp(arg[iarg],"wselfallflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		wselfallflag = atoi(arg[iarg+1]);

+6 −2

Original line number	Diff line number	Diff line
		@@ -115,13 +115,17 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS lmp, int narg, char *arg) :
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		int jelem = force->inumeric(FLERR,arg[iarg+2+i]);
		printf("%d %d %d %d\n",ntypes,nelements,i,jelem);
		if (jelem < 0 \|\| jelem >= nelements)
		error->all(FLERR,"Illegal compute snad/atom command");
		map[i+1] = jelem;
		}
		iarg += 2+ntypes;
		} else if (strcmp(arg[iarg],"wselfall") == 0) {
		} else if (strcmp(arg[iarg],"bnormflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snad/atom command");
		bnormflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"wselfallflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snad/atom command");
		wselfallflag = atoi(arg[iarg+1]);

+0 −1

Original line number	Diff line number	Diff line
		@@ -121,7 +121,6 @@ ComputeSnap::ComputeSnap(LAMMPS lmp, int narg, char *arg) :
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		int jelem = force->inumeric(FLERR,arg[iarg+2+i]);
		if (screen && comm->me==0) fprintf(screen, "%d %d %d %d\n",ntypes,nelements,i,jelem);
		if (jelem < 0 \|\| jelem >= nelements)
		error->all(FLERR,"Illegal compute snap command");
		map[i+1] = jelem;

+6 −2

Original line number	Diff line number	Diff line
		@@ -110,13 +110,17 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS lmp, int narg, char *arg) :
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		int jelem = force->inumeric(FLERR,arg[iarg+2+i]);
		printf("%d %d %d %d\n",ntypes,nelements,i,jelem);
		if (jelem < 0 \|\| jelem >= nelements)
		error->all(FLERR,"Illegal compute snav/atom command");
		map[i+1] = jelem;
		}
		iarg += 2+ntypes;
		} else if (strcmp(arg[iarg],"wselfall") == 0) {
		} else if (strcmp(arg[iarg],"bnormflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snav/atom command");
		bnormflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"wselfallflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snav/atom command");
		wselfallflag = atoi(arg[iarg+1]);

+0 −1

Original line number	Diff line number	Diff line
		@@ -652,7 +652,6 @@ void PairSNAP::read_files(char coefffilename, char paramfilename)
		rmin0 = 0.0;
		switchflag = 1;
		bzeroflag = 1;
		bnormflag = 0;
		quadraticflag = 0;
		chemflag = 0;
		bnormflag = 0;