Made if statement block verbose and cleaned it up (831c5503) · Commits · 郑智淋 / lammps

src/SNAP/compute_sna_atom.cpp

+2 −6

Original line number	Diff line number	Diff line
		@@ -103,11 +103,6 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Illegal compute sna/atom command");
		bzeroflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"bnormflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		bnormflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"quadraticflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		@@ -117,6 +112,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS lmp, int narg, char *arg) :
		if (iarg+2+ntypes > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		alloyflag = 1;
		bnormflag = alloyflag;
		memory->create(map,ntypes+1,"compute_sna_atom:map");
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		@@ -136,7 +132,7 @@ ComputeSNAAtom::ComputeSNAAtom(LAMMPS lmp, int narg, char *arg) :
		}

		snaptr = new SNA(lmp, rfac0, twojmax,
		rmin0, switchflag, bzeroflag, bnormflag,
		rmin0, switchflag, bzeroflag,
		alloyflag, wselfallflag, nelements);

		ncoeff = snaptr->ncoeff;

+2 −6

Original line number	Diff line number	Diff line
		@@ -96,11 +96,6 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Illegal compute snad/atom command");
		bzeroflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"bnormflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		bnormflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"switchflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snad/atom command");
		@@ -115,6 +110,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS lmp, int narg, char *arg) :
		if (iarg+2+ntypes > narg)
		error->all(FLERR,"Illegal compute snad/atom command");
		alloyflag = 1;
		bnormflag = alloyflag;
		memory->create(map,ntypes+1,"compute_snad_atom:map");
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		@@ -134,7 +130,7 @@ ComputeSNADAtom::ComputeSNADAtom(LAMMPS lmp, int narg, char *arg) :
		}

		snaptr = new SNA(lmp, rfac0, twojmax,
		rmin0, switchflag, bzeroflag, bnormflag,
		rmin0, switchflag, bzeroflag,
		alloyflag, wselfallflag, nelements);

		ncoeff = snaptr->ncoeff;

+2 −6

Original line number	Diff line number	Diff line
		@@ -102,11 +102,6 @@ ComputeSnap::ComputeSnap(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Illegal compute snap command");
		bzeroflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"bnormflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		bnormflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"switchflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snap command");
		@@ -121,6 +116,7 @@ ComputeSnap::ComputeSnap(LAMMPS lmp, int narg, char *arg) :
		if (iarg+2+ntypes > narg)
		error->all(FLERR,"Illegal compute snap command");
		alloyflag = 1;
		bnormflag = 1;
		memory->create(map,ntypes+1,"compute_snap:map");
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		@@ -140,7 +136,7 @@ ComputeSnap::ComputeSnap(LAMMPS lmp, int narg, char *arg) :
		}

		snaptr = new SNA(lmp, rfac0, twojmax,
		rmin0, switchflag, bzeroflag, bnormflag,
		rmin0, switchflag, bzeroflag,
		alloyflag, wselfallflag, nelements);

		ncoeff = snaptr->ncoeff;

+2 −6

Original line number	Diff line number	Diff line
		@@ -96,11 +96,6 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Illegal compute snav/atom command");
		bzeroflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"bnormflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		bnormflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"quadraticflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snav/atom command");
		@@ -110,6 +105,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS lmp, int narg, char *arg) :
		if (iarg+2+ntypes > narg)
		error->all(FLERR,"Illegal compute sna/atom command");
		alloyflag = 1;
		bnormflag = alloyflag;
		memory->create(map,ntypes+1,"compute_sna_atom:map");
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		@@ -129,7 +125,7 @@ ComputeSNAVAtom::ComputeSNAVAtom(LAMMPS lmp, int narg, char *arg) :
		}

		snaptr = new SNA(lmp, rfac0, twojmax,
		rmin0, switchflag, bzeroflag, bnormflag,
		rmin0, switchflag, bzeroflag,
		alloyflag, wselfallflag, nelements);

		ncoeff = snaptr->ncoeff;

+3 −3

Original line number	Diff line number	Diff line
		@@ -450,7 +450,7 @@ void PairSNAP::coeff(int narg, char **arg)
		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");

		snaptr = new SNA(lmp, rfac0, twojmax,
		rmin0, switchflag, bzeroflag, bnormflag,
		rmin0, switchflag, bzeroflag,
		alloyflag, wselfallflag, nelements);

		if (ncoeff != snaptr->ncoeff) {
		@@ -708,8 +708,6 @@ void PairSNAP::read_files(char coefffilename, char paramfilename)
		switchflag = atoi(keyval);
		else if (strcmp(keywd,"bzeroflag") == 0)
		bzeroflag = atoi(keyval);
		else if (strcmp(keywd,"bnormflag") == 0)
		bnormflag = atoi(keyval);
		else if (strcmp(keywd,"quadraticflag") == 0)
		quadraticflag = atoi(keyval);
		else if (strcmp(keywd,"alloyflag") == 0)
		@@ -720,6 +718,8 @@ void PairSNAP::read_files(char coefffilename, char paramfilename)
		error->all(FLERR,"Incorrect SNAP parameter file");
		}

		bnormflag = alloyflag;

		if (rcutfacflag == 0 \|\| twojmaxflag == 0)
		error->all(FLERR,"Incorrect SNAP parameter file");