forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11617 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
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3d6ac732ad
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5e1d34a23d
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@ -562,7 +562,7 @@ int AtomVecBody::pack_border(int n, int *list, double *buf,
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{
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{
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int i,j,m;
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int i,j,m;
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double dx,dy,dz;
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double dx,dy,dz;
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double *quat,*c1,*c2,*c3,*inertia;
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double *quat,*inertia;
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m = 0;
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m = 0;
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if (pbc_flag == 0) {
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if (pbc_flag == 0) {
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@ -642,7 +642,7 @@ int AtomVecBody::pack_border_vel(int n, int *list, double *buf,
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{
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{
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int i,j,m;
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int i,j,m;
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double dx,dy,dz,dvx,dvy,dvz;
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double dx,dy,dz,dvx,dvy,dvz;
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double *quat,*c1,*c2,*c3,*inertia;
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double *quat,*inertia;
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m = 0;
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m = 0;
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if (pbc_flag == 0) {
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if (pbc_flag == 0) {
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@ -775,7 +775,7 @@ int AtomVecBody::pack_border_vel(int n, int *list, double *buf,
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int AtomVecBody::pack_border_hybrid(int n, int *list, double *buf)
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int AtomVecBody::pack_border_hybrid(int n, int *list, double *buf)
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{
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{
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int i,j,m;
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int i,j,m;
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double *quat,*c1,*c2,*c3,*inertia;
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double *quat,*inertia;
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m = 0;
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m = 0;
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for (i = 0; i < n; i++) {
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for (i = 0; i < n; i++) {
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@ -805,7 +805,7 @@ int AtomVecBody::pack_border_hybrid(int n, int *list, double *buf)
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void AtomVecBody::unpack_border(int n, int first, double *buf)
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void AtomVecBody::unpack_border(int n, int first, double *buf)
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{
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{
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int i,j,m,last;
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int i,j,m,last;
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double *quat,*c1,*c2,*c3,*inertia;
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double *quat,*inertia;
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m = 0;
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m = 0;
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last = first + n;
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last = first + n;
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@ -853,7 +853,7 @@ void AtomVecBody::unpack_border(int n, int first, double *buf)
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void AtomVecBody::unpack_border_vel(int n, int first, double *buf)
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void AtomVecBody::unpack_border_vel(int n, int first, double *buf)
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{
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{
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int i,j,m,last;
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int i,j,m,last;
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double *quat,*c1,*c2,*c3,*inertia;
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double *quat,*inertia;
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m = 0;
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m = 0;
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last = first + n;
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last = first + n;
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@ -907,7 +907,7 @@ void AtomVecBody::unpack_border_vel(int n, int first, double *buf)
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int AtomVecBody::unpack_border_hybrid(int n, int first, double *buf)
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int AtomVecBody::unpack_border_hybrid(int n, int first, double *buf)
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{
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{
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int i,j,m,last;
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int i,j,m,last;
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double *quat,*c1,*c2,*c3,*inertia;
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double *quat,*inertia;
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m = 0;
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m = 0;
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last = first + n;
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last = first + n;
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@ -1346,9 +1346,6 @@ int AtomVecBody::data_vel_hybrid(int m, char **values)
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void AtomVecBody::pack_data(double **buf)
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void AtomVecBody::pack_data(double **buf)
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{
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{
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double c2mc1[2],c3mc1[3],norm[3];
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double area;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++) {
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for (int i = 0; i < nlocal; i++) {
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buf[i][0] = ubuf(tag[i]).d;
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buf[i][0] = ubuf(tag[i]).d;
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@ -781,7 +781,7 @@ void Balance::dumpout(bigint tstep, FILE *bfp)
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int nx = comm->procgrid[0] + 1;
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int nx = comm->procgrid[0] + 1;
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int ny = comm->procgrid[1] + 1;
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int ny = comm->procgrid[1] + 1;
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int nz = comm->procgrid[2] + 1;
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//int nz = comm->procgrid[2] + 1;
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if (dimension == 2) {
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if (dimension == 2) {
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int m = 0;
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int m = 0;
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@ -70,7 +70,6 @@ void ChangeBox::command(int narg, char **arg)
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memset(ops,0,(narg-1)*sizeof(Operation));
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memset(ops,0,(narg-1)*sizeof(Operation));
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nops = 0;
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nops = 0;
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int index;
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int iarg = 1;
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int iarg = 1;
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while (iarg < narg) {
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while (iarg < narg) {
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if (strcmp(arg[iarg],"x") == 0 || strcmp(arg[iarg],"y") == 0 ||
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if (strcmp(arg[iarg],"x") == 0 || strcmp(arg[iarg],"y") == 0 ||
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@ -48,9 +48,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
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tflag = eflag = -1;
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tflag = eflag = -1;
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nvalues = 0;
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nvalues = 0;
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int i;
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for (int iarg = 3; iarg < narg; iarg++) {
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for (int iarg = 3; iarg < narg; iarg++) {
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i = iarg-3;
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if (strcmp(arg[iarg],"theta") == 0) tflag = nvalues++;
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if (strcmp(arg[iarg],"theta") == 0) tflag = nvalues++;
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else if (strcmp(arg[iarg],"eng") == 0) eflag = nvalues++;
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else if (strcmp(arg[iarg],"eng") == 0) eflag = nvalues++;
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else error->all(FLERR,"Invalid keyword in compute angle/local command");
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else error->all(FLERR,"Invalid keyword in compute angle/local command");
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@ -119,7 +119,6 @@ int ComputeBondLocal::compute_bonds(int flag)
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int i,m,n,nb,atom1,atom2,imol,iatom,btype;
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int i,m,n,nb,atom1,atom2,imol,iatom,btype;
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tagint tagprev;
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tagint tagprev;
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double delx,dely,delz,rsq;
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double delx,dely,delz,rsq;
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double *dbuf,*ebuf,*fbuf;
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double *ptr;
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double *ptr;
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double **x = atom->x;
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double **x = atom->x;
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@ -94,7 +94,7 @@ void ComputeClusterAtom::init_list(int id, NeighList *ptr)
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void ComputeClusterAtom::compute_peratom()
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void ComputeClusterAtom::compute_peratom()
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{
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{
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int i,j,ii,jj,inum,jnum,n;
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int i,j,ii,jj,inum,jnum;
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double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
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double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
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int *ilist,*jlist,*numneigh,**firstneigh;
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int *ilist,*jlist,*numneigh,**firstneigh;
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@ -156,7 +156,6 @@ void ComputeClusterAtom::compute_peratom()
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jlist = firstneigh[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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jnum = numneigh[i];
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n = 0;
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for (jj = 0; jj < jnum; jj++) {
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j = jlist[jj];
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j &= NEIGHMASK;
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j &= NEIGHMASK;
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@ -50,9 +50,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
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pflag = -1;
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pflag = -1;
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nvalues = 0;
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nvalues = 0;
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int i;
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for (int iarg = 3; iarg < narg; iarg++) {
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for (int iarg = 3; iarg < narg; iarg++) {
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i = iarg-3;
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if (strcmp(arg[iarg],"phi") == 0) pflag = nvalues++;
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if (strcmp(arg[iarg],"phi") == 0) pflag = nvalues++;
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else error->all(FLERR,"Invalid keyword in compute dihedral/local command");
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else error->all(FLERR,"Invalid keyword in compute dihedral/local command");
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}
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}
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@ -111,7 +109,7 @@ int ComputeDihedralLocal::compute_dihedrals(int flag)
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int i,m,n,nd,atom1,atom2,atom3,atom4,imol,iatom;
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int i,m,n,nd,atom1,atom2,atom3,atom4,imol,iatom;
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tagint tagprev;
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tagint tagprev;
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double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
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double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
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double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,rginv,ra2inv,rb2inv,rabinv;
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double ax,ay,az,bx,by,bz,rasq,rbsq,rgsq,rg,ra2inv,rb2inv,rabinv;
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double s,c;
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double s,c;
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double *pbuf;
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double *pbuf;
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@ -207,8 +205,11 @@ int ComputeDihedralLocal::compute_dihedrals(int flag)
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rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
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rgsq = vb2xm*vb2xm + vb2ym*vb2ym + vb2zm*vb2zm;
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rg = sqrt(rgsq);
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rg = sqrt(rgsq);
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rginv = ra2inv = rb2inv = 0.0;
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ra2inv = rb2inv = 0.0;
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/* DEAD CODE
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rginv = 0.0;
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if (rg > 0) rginv = 1.0/rg;
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if (rg > 0) rginv = 1.0/rg;
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*/
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if (rasq > 0) ra2inv = 1.0/rasq;
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if (rasq > 0) ra2inv = 1.0/rasq;
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if (rbsq > 0) rb2inv = 1.0/rbsq;
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if (rbsq > 0) rb2inv = 1.0/rbsq;
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rabinv = sqrt(ra2inv*rb2inv);
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rabinv = sqrt(ra2inv*rb2inv);
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@ -223,7 +223,7 @@ void ComputeGyrationMolecule::compute_array()
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void ComputeGyrationMolecule::molcom()
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void ComputeGyrationMolecule::molcom()
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{
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{
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tagint imol;
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tagint imol;
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double dx,dy,dz,massone;
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double massone;
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double unwrap[3];
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double unwrap[3];
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for (int i = 0; i < nmolecules; i++)
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for (int i = 0; i < nmolecules; i++)
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@ -51,9 +51,7 @@ ComputeImproperLocal::ComputeImproperLocal(LAMMPS *lmp, int narg, char **arg) :
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cflag = -1;
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cflag = -1;
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nvalues = 0;
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nvalues = 0;
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int i;
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for (int iarg = 3; iarg < narg; iarg++) {
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for (int iarg = 3; iarg < narg; iarg++) {
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i = iarg-3;
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if (strcmp(arg[iarg],"chi") == 0) cflag = nvalues++;
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if (strcmp(arg[iarg],"chi") == 0) cflag = nvalues++;
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else error->all(FLERR,"Invalid keyword in compute improper/local command");
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else error->all(FLERR,"Invalid keyword in compute improper/local command");
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}
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}
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@ -342,8 +342,6 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
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int *type = atom->type;
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int *type = atom->type;
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int *mask = atom->mask;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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double *special_coul = force->special_coul;
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double *special_lj = force->special_lj;
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int newton_pair = force->newton_pair;
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int newton_pair = force->newton_pair;
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// invoke half neighbor list (will copy or build if necessary)
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// invoke half neighbor list (will copy or build if necessary)
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@ -55,7 +55,6 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) :
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ncount += 2;
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ncount += 2;
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nbinx = nbiny = nbinz = 1;
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nbinx = nbiny = nbinz = 1;
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int lastarg;
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int iarg = 6;
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int iarg = 6;
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if (strcmp(arg[iarg],"x") == 0) {
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if (strcmp(arg[iarg],"x") == 0) {
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@ -693,7 +693,7 @@ void Domain::box_too_small_check()
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Molecule **onemols = atom->avec->onemols;
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Molecule **onemols = atom->avec->onemols;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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double delx,dely,delz,rsq,r;
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double delx,dely,delz,rsq;
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double maxbondme = 0.0;
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double maxbondme = 0.0;
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int lostbond = output->thermo->lostbond;
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int lostbond = output->thermo->lostbond;
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@ -812,7 +812,7 @@ int FixBoxRelax::modify_param(int narg, char **arg)
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void FixBoxRelax::compute_sigma()
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void FixBoxRelax::compute_sigma()
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{
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{
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double pdeviatoric[3][3],htmp[3][3];
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double pdeviatoric[3][3];//,htmp[3][3];
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double tmp1[3][3],sigma_tensor[3][3],h_invtmp[3][3];
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double tmp1[3][3],sigma_tensor[3][3],h_invtmp[3][3];
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// reset reference box dimensions
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// reset reference box dimensions
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@ -829,7 +829,7 @@ void FixBoxRelax::compute_sigma()
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h0_inv[3] = domain->h_inv[3];
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h0_inv[3] = domain->h_inv[3];
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h0_inv[4] = domain->h_inv[4];
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h0_inv[4] = domain->h_inv[4];
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h0_inv[5] = domain->h_inv[5];
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h0_inv[5] = domain->h_inv[5];
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/* DEAD CODE
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htmp[0][0] = h0[0];
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htmp[0][0] = h0[0];
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htmp[1][1] = h0[1];
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htmp[1][1] = h0[1];
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htmp[2][2] = h0[2];
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htmp[2][2] = h0[2];
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@ -839,7 +839,7 @@ void FixBoxRelax::compute_sigma()
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htmp[2][1] = 0.0;
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htmp[2][1] = 0.0;
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htmp[2][0] = 0.0;
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htmp[2][0] = 0.0;
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htmp[1][0] = 0.0;
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htmp[1][0] = 0.0;
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*/
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h_invtmp[0][0] = h0_inv[0];
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h_invtmp[0][0] = h0_inv[0];
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h_invtmp[1][1] = h0_inv[1];
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h_invtmp[1][1] = h0_inv[1];
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h_invtmp[2][2] = h0_inv[2];
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h_invtmp[2][2] = h0_inv[2];
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@ -1172,7 +1172,7 @@ void FixNH::write_restart(FILE *fp)
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double *list;
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double *list;
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memory->create(list,nsize,"nh:list");
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memory->create(list,nsize,"nh:list");
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int n = pack_restart_data(list);
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pack_restart_data(list);
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if (comm->me == 0) {
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if (comm->me == 0) {
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int size = nsize * sizeof(double);
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int size = nsize * sizeof(double);
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@ -347,8 +347,8 @@ void FixPressBerendsen::end_of_step()
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// compute new T,P
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// compute new T,P
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if (pstyle == ISO) {
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if (pstyle == ISO) {
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double tmp = temperature->compute_scalar();
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temperature->compute_scalar();
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tmp = pressure->compute_scalar();
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pressure->compute_scalar();
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} else {
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} else {
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temperature->compute_vector();
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temperature->compute_vector();
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pressure->compute_vector();
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pressure->compute_vector();
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@ -692,7 +692,7 @@ void Image::draw_triangle(double *x, double *y, double *z, double *surfaceColor)
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{
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{
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double d1[3], d1len, d2[3], d2len, normal[3], invndotd;
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double d1[3], d1len, d2[3], d2len, normal[3], invndotd;
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double xlocal[3], ylocal[3], zlocal[3];
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double xlocal[3], ylocal[3], zlocal[3];
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double center[3], bounds[6];
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//double center[3];
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double surface[3];
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double surface[3];
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double depth;
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double depth;
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@ -722,10 +722,11 @@ void Image::draw_triangle(double *x, double *y, double *z, double *surfaceColor)
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if (invndotd == 0) return;
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if (invndotd == 0) return;
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double r[3],u[3];
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double r[3],u[3];
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/* DEAD CODE
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center[0] = (xlocal[0] + ylocal[0] + zlocal[0]) / 3;
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center[0] = (xlocal[0] + ylocal[0] + zlocal[0]) / 3;
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center[1] = (xlocal[1] + ylocal[1] + zlocal[1]) / 3;
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center[1] = (xlocal[1] + ylocal[1] + zlocal[1]) / 3;
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center[2] = (xlocal[2] + ylocal[2] + zlocal[2]) / 3;
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center[2] = (xlocal[2] + ylocal[2] + zlocal[2]) / 3;
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*/
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r[0] = MathExtra::dot3(camRight,xlocal);
|
r[0] = MathExtra::dot3(camRight,xlocal);
|
||||||
r[1] = MathExtra::dot3(camRight,ylocal);
|
r[1] = MathExtra::dot3(camRight,ylocal);
|
||||||
|
@ -1088,7 +1089,7 @@ void Image::write_PPM(FILE *fp)
|
||||||
{
|
{
|
||||||
fprintf (fp,"P6\n%d %d\n255\n",width,height);
|
fprintf (fp,"P6\n%d %d\n255\n",width,height);
|
||||||
|
|
||||||
int x,y;
|
int y;
|
||||||
for (y = height-1; y >= 0; y --)
|
for (y = height-1; y >= 0; y --)
|
||||||
fwrite(&writeBuffer[y*width*3],3,width,fp);
|
fwrite(&writeBuffer[y*width*3],3,width,fp);
|
||||||
}
|
}
|
||||||
|
@ -1878,7 +1879,7 @@ int ColorMap::minmax(double mindynamic, double maxdynamic)
|
||||||
|
|
||||||
double *ColorMap::value2color(double value)
|
double *ColorMap::value2color(double value)
|
||||||
{
|
{
|
||||||
double lo,hi;
|
double lo;//,hi;
|
||||||
|
|
||||||
value = MAX(value,locurrent);
|
value = MAX(value,locurrent);
|
||||||
value = MIN(value,hicurrent);
|
value = MIN(value,hicurrent);
|
||||||
|
@ -1887,10 +1888,10 @@ double *ColorMap::value2color(double value)
|
||||||
if (locurrent == hicurrent) value = 0.0;
|
if (locurrent == hicurrent) value = 0.0;
|
||||||
else value = (value-locurrent) / (hicurrent-locurrent);
|
else value = (value-locurrent) / (hicurrent-locurrent);
|
||||||
lo = 0.0;
|
lo = 0.0;
|
||||||
hi = 1.0;
|
//hi = 1.0;
|
||||||
} else {
|
} else {
|
||||||
lo = locurrent;
|
lo = locurrent;
|
||||||
hi = hicurrent;
|
//hi = hicurrent;
|
||||||
}
|
}
|
||||||
|
|
||||||
if (mstyle == CONTINUOUS) {
|
if (mstyle == CONTINUOUS) {
|
||||||
|
|
|
@ -193,21 +193,20 @@ int Irregular::migrate_check()
|
||||||
// this check needs to observe PBC
|
// this check needs to observe PBC
|
||||||
// cannot check via comm->procneigh since it ignores PBC
|
// cannot check via comm->procneigh since it ignores PBC
|
||||||
|
|
||||||
AtomVec *avec = atom->avec;
|
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
|
|
||||||
int *periodicity = domain->periodicity;
|
int *periodicity = domain->periodicity;
|
||||||
int *myloc = comm->myloc;
|
int *myloc = comm->myloc;
|
||||||
int *procgrid = comm->procgrid;
|
int *procgrid = comm->procgrid;
|
||||||
int newproc,igx,igy,igz,glo,ghi;
|
int igx,igy,igz,glo,ghi;
|
||||||
|
|
||||||
int flag = 0;
|
int flag = 0;
|
||||||
for (int i = 0; i < nlocal; i++) {
|
for (int i = 0; i < nlocal; i++) {
|
||||||
if (x[i][0] < sublo[0] || x[i][0] >= subhi[0] ||
|
if (x[i][0] < sublo[0] || x[i][0] >= subhi[0] ||
|
||||||
x[i][1] < sublo[1] || x[i][1] >= subhi[1] ||
|
x[i][1] < sublo[1] || x[i][1] >= subhi[1] ||
|
||||||
x[i][2] < sublo[2] || x[i][2] >= subhi[2]) {
|
x[i][2] < sublo[2] || x[i][2] >= subhi[2]) {
|
||||||
newproc = coord2proc(x[i],igx,igy,igz);
|
coord2proc(x[i],igx,igy,igz);
|
||||||
|
|
||||||
glo = myloc[0] - 1;
|
glo = myloc[0] - 1;
|
||||||
ghi = myloc[0] + 1;
|
ghi = myloc[0] + 1;
|
||||||
|
|
|
@ -547,10 +547,6 @@ void Min::force_clear()
|
||||||
{
|
{
|
||||||
if (external_force_clear) return;
|
if (external_force_clear) return;
|
||||||
|
|
||||||
int i;
|
|
||||||
|
|
||||||
if (external_force_clear) return;
|
|
||||||
|
|
||||||
// clear global force array
|
// clear global force array
|
||||||
// nall includes ghosts only if either newton flag is set
|
// nall includes ghosts only if either newton flag is set
|
||||||
|
|
||||||
|
|
|
@ -586,7 +586,7 @@ int MinLineSearch::linemin_forcezero(double eoriginal, double &alpha)
|
||||||
{
|
{
|
||||||
int i,m,n;
|
int i,m,n;
|
||||||
double fdothall,fdothme,hme,hmax,hmaxall;
|
double fdothall,fdothme,hme,hmax,hmaxall;
|
||||||
double de_ideal,de;
|
double de;
|
||||||
double *xatom,*x0atom,*fatom,*hatom;
|
double *xatom,*x0atom,*fatom,*hatom;
|
||||||
|
|
||||||
double alpha_max, alpha_init, alpha_del;
|
double alpha_max, alpha_init, alpha_del;
|
||||||
|
@ -884,7 +884,7 @@ double MinLineSearch::alpha_step(double alpha, int resetflag)
|
||||||
double MinLineSearch::compute_dir_deriv(double &ff)
|
double MinLineSearch::compute_dir_deriv(double &ff)
|
||||||
{
|
{
|
||||||
int i,m,n;
|
int i,m,n;
|
||||||
double *xatom,*hatom, *fatom;
|
double *hatom, *fatom;
|
||||||
double dot[2],dotall[2];
|
double dot[2],dotall[2];
|
||||||
double fh;
|
double fh;
|
||||||
|
|
||||||
|
|
|
@ -231,7 +231,6 @@ void Molecule::compute_inertia()
|
||||||
// inertia = 3 eigenvalues = principal moments of inertia
|
// inertia = 3 eigenvalues = principal moments of inertia
|
||||||
// evectors and exzy = 3 evectors = principal axes of rigid body
|
// evectors and exzy = 3 evectors = principal axes of rigid body
|
||||||
|
|
||||||
int ierror;
|
|
||||||
double cross[3];
|
double cross[3];
|
||||||
double tensor[3][3],evectors[3][3];
|
double tensor[3][3],evectors[3][3];
|
||||||
|
|
||||||
|
|
|
@ -63,13 +63,12 @@ void Neighbor::stencil_half_bin_2d_no_newton(NeighList *list,
|
||||||
void Neighbor::stencil_half_ghost_bin_2d_no_newton(NeighList *list,
|
void Neighbor::stencil_half_ghost_bin_2d_no_newton(NeighList *list,
|
||||||
int sx, int sy, int sz)
|
int sx, int sy, int sz)
|
||||||
{
|
{
|
||||||
int i,j,k;
|
|
||||||
int *stencil = list->stencil;
|
int *stencil = list->stencil;
|
||||||
int **stencilxyz = list->stencilxyz;
|
int **stencilxyz = list->stencilxyz;
|
||||||
int nstencil = 0;
|
int nstencil = 0;
|
||||||
|
|
||||||
for (j = -sy; j <= sy; j++)
|
for (int j = -sy; j <= sy; j++)
|
||||||
for (i = -sx; i <= sx; i++)
|
for (int i = -sx; i <= sx; i++)
|
||||||
if (bin_distance(i,j,0) < cutneighmaxsq) {
|
if (bin_distance(i,j,0) < cutneighmaxsq) {
|
||||||
stencilxyz[nstencil][0] = i;
|
stencilxyz[nstencil][0] = i;
|
||||||
stencilxyz[nstencil][1] = j;
|
stencilxyz[nstencil][1] = j;
|
||||||
|
|
19
src/pair.cpp
19
src/pair.cpp
|
@ -233,14 +233,11 @@ void Pair::init()
|
||||||
|
|
||||||
void Pair::reinit()
|
void Pair::reinit()
|
||||||
{
|
{
|
||||||
int i,j;
|
|
||||||
double tmp;
|
|
||||||
|
|
||||||
etail = ptail = 0.0;
|
etail = ptail = 0.0;
|
||||||
|
|
||||||
for (i = 1; i <= atom->ntypes; i++)
|
for (int i = 1; i <= atom->ntypes; i++)
|
||||||
for (j = i; j <= atom->ntypes; j++) {
|
for (int j = i; j <= atom->ntypes; j++) {
|
||||||
tmp = init_one(i,j);
|
init_one(i,j);
|
||||||
if (tail_flag) {
|
if (tail_flag) {
|
||||||
etail += etail_ij;
|
etail += etail_ij;
|
||||||
ptail += ptail_ij;
|
ptail += ptail_ij;
|
||||||
|
@ -494,7 +491,7 @@ void Pair::init_tables(double cut_coul, double *cut_respa)
|
||||||
void Pair::init_tables_disp(double cut_lj_global)
|
void Pair::init_tables_disp(double cut_lj_global)
|
||||||
{
|
{
|
||||||
int masklo,maskhi;
|
int masklo,maskhi;
|
||||||
double r, rsq, r2inv, force_coul, force_lj;
|
double rsq;
|
||||||
double g_ewald_6 = force->kspace->g_ewald_6;
|
double g_ewald_6 = force->kspace->g_ewald_6;
|
||||||
double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
|
double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
|
||||||
|
|
||||||
|
@ -531,7 +528,7 @@ void Pair::init_tables_disp(double cut_lj_global)
|
||||||
rsq_lookup.i = i << ndispshiftbits;
|
rsq_lookup.i = i << ndispshiftbits;
|
||||||
rsq_lookup.i |= maskhi;
|
rsq_lookup.i |= maskhi;
|
||||||
}
|
}
|
||||||
r = sqrtf(rsq_lookup.f);
|
// r = sqrtf(rsq_lookup.f); DEAD CODE
|
||||||
rsq = rsq_lookup.f;
|
rsq = rsq_lookup.f;
|
||||||
register double x2 = g2*rsq, a2 = 1.0/x2;
|
register double x2 = g2*rsq, a2 = 1.0/x2;
|
||||||
x2 = a2*exp(-x2);
|
x2 = a2*exp(-x2);
|
||||||
|
@ -567,7 +564,7 @@ void Pair::init_tables_disp(double cut_lj_global)
|
||||||
// deltas at itablemax only needed if corresponding rsq < cut*cut
|
// deltas at itablemax only needed if corresponding rsq < cut*cut
|
||||||
// if so, compute deltas between rsq and cut*cut
|
// if so, compute deltas between rsq and cut*cut
|
||||||
|
|
||||||
double f_tmp,c_tmp,e_tmp,p_tmp = 0.0,v_tmp = 0.0;
|
double f_tmp,e_tmp;
|
||||||
double cut_lj_globalsq;
|
double cut_lj_globalsq;
|
||||||
itablemin = minrsq_lookup.i & ndispmask;
|
itablemin = minrsq_lookup.i & ndispmask;
|
||||||
itablemin >>= ndispshiftbits;
|
itablemin >>= ndispshiftbits;
|
||||||
|
@ -578,7 +575,7 @@ void Pair::init_tables_disp(double cut_lj_global)
|
||||||
|
|
||||||
if (rsq_lookup.f < (cut_lj_globalsq = cut_lj_global * cut_lj_global)) {
|
if (rsq_lookup.f < (cut_lj_globalsq = cut_lj_global * cut_lj_global)) {
|
||||||
rsq_lookup.f = cut_lj_globalsq;
|
rsq_lookup.f = cut_lj_globalsq;
|
||||||
r = sqrtf(rsq_lookup.f);
|
// r = sqrtf(rsq_lookup.f); DEAD CODE
|
||||||
|
|
||||||
register double x2 = g2*rsq, a2 = 1.0/x2;
|
register double x2 = g2*rsq, a2 = 1.0/x2;
|
||||||
x2 = a2*exp(-x2);
|
x2 = a2*exp(-x2);
|
||||||
|
@ -1152,7 +1149,7 @@ void Pair::ev_tally4(int i, int j, int k, int m, double evdwl,
|
||||||
void Pair::ev_tally_tip4p(int key, int *list, double *v,
|
void Pair::ev_tally_tip4p(int key, int *list, double *v,
|
||||||
double ecoul, double alpha)
|
double ecoul, double alpha)
|
||||||
{
|
{
|
||||||
int i,j;
|
int i;
|
||||||
|
|
||||||
if (eflag_either) {
|
if (eflag_either) {
|
||||||
if (eflag_global) eng_coul += ecoul;
|
if (eflag_global) eng_coul += ecoul;
|
||||||
|
|
|
@ -84,7 +84,6 @@ void PairBornCoulWolf::compute(int eflag, int vflag)
|
||||||
double *q = atom->q;
|
double *q = atom->q;
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
int nall = nlocal + atom->nghost;
|
|
||||||
double *special_coul = force->special_coul;
|
double *special_coul = force->special_coul;
|
||||||
double *special_lj = force->special_lj;
|
double *special_lj = force->special_lj;
|
||||||
int newton_pair = force->newton_pair;
|
int newton_pair = force->newton_pair;
|
||||||
|
@ -285,7 +284,7 @@ void PairBornCoulWolf::init_style()
|
||||||
if (!atom->q_flag)
|
if (!atom->q_flag)
|
||||||
error->all(FLERR,"Pair style born/coul/wolf requires atom attribute q");
|
error->all(FLERR,"Pair style born/coul/wolf requires atom attribute q");
|
||||||
|
|
||||||
int irequest = neighbor->request(this);
|
neighbor->request(this);
|
||||||
|
|
||||||
cut_coulsq = cut_coul * cut_coul;
|
cut_coulsq = cut_coul * cut_coul;
|
||||||
}
|
}
|
||||||
|
|
|
@ -53,11 +53,11 @@ PairCoulWolf::~PairCoulWolf()
|
||||||
|
|
||||||
void PairCoulWolf::compute(int eflag, int vflag)
|
void PairCoulWolf::compute(int eflag, int vflag)
|
||||||
{
|
{
|
||||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
int i,j,ii,jj,inum,jnum;
|
||||||
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
|
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
|
||||||
double rsq,forcecoul,factor_coul;
|
double rsq,forcecoul,factor_coul;
|
||||||
double prefactor;
|
double prefactor;
|
||||||
double r,rexp;
|
double r;
|
||||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||||
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
|
double erfcc,erfcd,v_sh,dvdrr,e_self,e_shift,f_shift,qisq;
|
||||||
|
|
||||||
|
@ -68,9 +68,7 @@ void PairCoulWolf::compute(int eflag, int vflag)
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
double **f = atom->f;
|
double **f = atom->f;
|
||||||
double *q = atom->q;
|
double *q = atom->q;
|
||||||
int *type = atom->type;
|
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
int nall = nlocal + atom->nghost;
|
|
||||||
double *special_coul = force->special_coul;
|
double *special_coul = force->special_coul;
|
||||||
int newton_pair = force->newton_pair;
|
int newton_pair = force->newton_pair;
|
||||||
double qqrd2e = force->qqrd2e;
|
double qqrd2e = force->qqrd2e;
|
||||||
|
@ -95,7 +93,6 @@ void PairCoulWolf::compute(int eflag, int vflag)
|
||||||
xtmp = x[i][0];
|
xtmp = x[i][0];
|
||||||
ytmp = x[i][1];
|
ytmp = x[i][1];
|
||||||
ztmp = x[i][2];
|
ztmp = x[i][2];
|
||||||
itype = type[i];
|
|
||||||
jlist = firstneigh[i];
|
jlist = firstneigh[i];
|
||||||
jnum = numneigh[i];
|
jnum = numneigh[i];
|
||||||
|
|
||||||
|
@ -112,7 +109,6 @@ void PairCoulWolf::compute(int eflag, int vflag)
|
||||||
dely = ytmp - x[j][1];
|
dely = ytmp - x[j][1];
|
||||||
delz = ztmp - x[j][2];
|
delz = ztmp - x[j][2];
|
||||||
rsq = delx*delx + dely*dely + delz*delz;
|
rsq = delx*delx + dely*dely + delz*delz;
|
||||||
jtype = type[j];
|
|
||||||
|
|
||||||
if (rsq < cut_coulsq) {
|
if (rsq < cut_coulsq) {
|
||||||
r = sqrt(rsq);
|
r = sqrt(rsq);
|
||||||
|
@ -214,7 +210,7 @@ void PairCoulWolf::init_style()
|
||||||
if (!atom->q_flag)
|
if (!atom->q_flag)
|
||||||
error->all(FLERR,"Pair coul/wolf requires atom attribute q");
|
error->all(FLERR,"Pair coul/wolf requires atom attribute q");
|
||||||
|
|
||||||
int irequest = neighbor->request(this);
|
neighbor->request(this);
|
||||||
|
|
||||||
cut_coulsq = cut_coul*cut_coul;
|
cut_coulsq = cut_coul*cut_coul;
|
||||||
}
|
}
|
||||||
|
@ -298,8 +294,8 @@ double PairCoulWolf::single(int i, int j, int itype, int jtype, double rsq,
|
||||||
double factor_coul, double factor_lj,
|
double factor_coul, double factor_lj,
|
||||||
double &fforce)
|
double &fforce)
|
||||||
{
|
{
|
||||||
double r6inv,r,prefactor,rexp;
|
double r,prefactor;
|
||||||
double forcecoul,forceborn,phicoul;
|
double forcecoul,phicoul;
|
||||||
double e_shift,f_shift,dvdrr,erfcc,erfcd;
|
double e_shift,f_shift,dvdrr,erfcc,erfcd;
|
||||||
|
|
||||||
e_shift = erfc(alf*cut_coul) / cut_coul;
|
e_shift = erfc(alf*cut_coul) / cut_coul;
|
||||||
|
|
|
@ -63,7 +63,7 @@ void PairGauss::compute(int eflag, int vflag)
|
||||||
{
|
{
|
||||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||||
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
|
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
|
||||||
double r,rsq;
|
double rsq;
|
||||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||||
|
|
||||||
evdwl = 0.0;
|
evdwl = 0.0;
|
||||||
|
|
|
@ -189,16 +189,14 @@ void PairHybrid::allocate()
|
||||||
|
|
||||||
void PairHybrid::settings(int narg, char **arg)
|
void PairHybrid::settings(int narg, char **arg)
|
||||||
{
|
{
|
||||||
int i,m,istyle;
|
|
||||||
|
|
||||||
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
|
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
|
||||||
|
|
||||||
// delete old lists, since cannot just change settings
|
// delete old lists, since cannot just change settings
|
||||||
|
|
||||||
if (nstyles) {
|
if (nstyles) {
|
||||||
for (m = 0; m < nstyles; m++) delete styles[m];
|
for (int m = 0; m < nstyles; m++) delete styles[m];
|
||||||
delete [] styles;
|
delete [] styles;
|
||||||
for (m = 0; m < nstyles; m++) delete [] keywords[m];
|
for (int m = 0; m < nstyles; m++) delete [] keywords[m];
|
||||||
delete [] keywords;
|
delete [] keywords;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
|
@ -69,7 +69,6 @@ void PairLJSmoothLinear::compute(int eflag, int vflag)
|
||||||
double **f = atom->f;
|
double **f = atom->f;
|
||||||
int *type = atom->type;
|
int *type = atom->type;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
int nall = nlocal + atom->nghost;
|
|
||||||
double *special_lj = force->special_lj;
|
double *special_lj = force->special_lj;
|
||||||
int newton_pair = force->newton_pair;
|
int newton_pair = force->newton_pair;
|
||||||
|
|
||||||
|
|
|
@ -757,7 +757,7 @@ void ReadData::header()
|
||||||
|
|
||||||
void ReadData::atoms()
|
void ReadData::atoms()
|
||||||
{
|
{
|
||||||
int i,m,nchunk,eof;
|
int nchunk,eof;
|
||||||
|
|
||||||
if (me == 0) {
|
if (me == 0) {
|
||||||
if (screen) fprintf(screen," reading atoms ...\n");
|
if (screen) fprintf(screen," reading atoms ...\n");
|
||||||
|
@ -807,7 +807,7 @@ void ReadData::atoms()
|
||||||
|
|
||||||
void ReadData::velocities()
|
void ReadData::velocities()
|
||||||
{
|
{
|
||||||
int i,m,nchunk,eof;
|
int nchunk,eof;
|
||||||
|
|
||||||
if (me == 0) {
|
if (me == 0) {
|
||||||
if (screen) fprintf(screen," reading velocities ...\n");
|
if (screen) fprintf(screen," reading velocities ...\n");
|
||||||
|
@ -1146,7 +1146,7 @@ void ReadData::impropers(int firstpass)
|
||||||
|
|
||||||
void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
|
void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
|
||||||
{
|
{
|
||||||
int i,m,nchunk,eof;
|
int nchunk,eof;
|
||||||
|
|
||||||
int mapflag = 0;
|
int mapflag = 0;
|
||||||
if (atom->map_style == 0) {
|
if (atom->map_style == 0) {
|
||||||
|
@ -1261,7 +1261,6 @@ void ReadData::bodies(int firstpass)
|
||||||
|
|
||||||
void ReadData::mass()
|
void ReadData::mass()
|
||||||
{
|
{
|
||||||
int i,m;
|
|
||||||
char *next;
|
char *next;
|
||||||
char *buf = new char[atom->ntypes*MAXLINE];
|
char *buf = new char[atom->ntypes*MAXLINE];
|
||||||
|
|
||||||
|
@ -1269,7 +1268,7 @@ void ReadData::mass()
|
||||||
if (eof) error->all(FLERR,"Unexpected end of data file");
|
if (eof) error->all(FLERR,"Unexpected end of data file");
|
||||||
|
|
||||||
char *original = buf;
|
char *original = buf;
|
||||||
for (i = 0; i < atom->ntypes; i++) {
|
for (int i = 0; i < atom->ntypes; i++) {
|
||||||
next = strchr(buf,'\n');
|
next = strchr(buf,'\n');
|
||||||
*next = '\0';
|
*next = '\0';
|
||||||
atom->set_mass(buf);
|
atom->set_mass(buf);
|
||||||
|
|
|
@ -611,9 +611,7 @@ void ReadRestart::file_search(char *infile, char *outfile)
|
||||||
|
|
||||||
void ReadRestart::header(int incompatible)
|
void ReadRestart::header(int incompatible)
|
||||||
{
|
{
|
||||||
int px,py,pz;
|
|
||||||
int xperiodic,yperiodic,zperiodic;
|
int xperiodic,yperiodic,zperiodic;
|
||||||
int boundary[3][2];
|
|
||||||
|
|
||||||
// read flags and fields until flag = -1
|
// read flags and fields until flag = -1
|
||||||
|
|
||||||
|
@ -859,7 +857,6 @@ void ReadRestart::type_arrays()
|
||||||
|
|
||||||
void ReadRestart::force_fields()
|
void ReadRestart::force_fields()
|
||||||
{
|
{
|
||||||
int n;
|
|
||||||
char *style;
|
char *style;
|
||||||
|
|
||||||
int flag = read_int();
|
int flag = read_int();
|
||||||
|
|
|
@ -723,7 +723,7 @@ void Set::setrandom(int keyword)
|
||||||
|
|
||||||
AtomVecEllipsoid *avec_ellipsoid =
|
AtomVecEllipsoid *avec_ellipsoid =
|
||||||
(AtomVecEllipsoid *) atom->style_match("ellipsoid");
|
(AtomVecEllipsoid *) atom->style_match("ellipsoid");
|
||||||
AtomVecLine *avec_line = (AtomVecLine *) atom->style_match("line");
|
atom->style_match("line"); // DEAD CODE?
|
||||||
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
|
AtomVecTri *avec_tri = (AtomVecTri *) atom->style_match("tri");
|
||||||
|
|
||||||
RanPark *random = new RanPark(lmp,1);
|
RanPark *random = new RanPark(lmp,1);
|
||||||
|
@ -787,8 +787,6 @@ void Set::setrandom(int keyword)
|
||||||
// set quaternions to random orientations in 3d or 2d
|
// set quaternions to random orientations in 3d or 2d
|
||||||
|
|
||||||
} else if (keyword == QUAT_RANDOM) {
|
} else if (keyword == QUAT_RANDOM) {
|
||||||
int *ellipsoid = atom->ellipsoid;
|
|
||||||
int *tri = atom->tri;
|
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
double *quat;
|
double *quat;
|
||||||
|
|
||||||
|
|
|
@ -680,8 +680,8 @@ void Variable::compute_atom(int ivar, int igroup,
|
||||||
double *vstore;
|
double *vstore;
|
||||||
|
|
||||||
if (style[ivar] == ATOM) {
|
if (style[ivar] == ATOM) {
|
||||||
double tmp = evaluate(data[ivar][0],&tree);
|
evaluate(data[ivar][0],&tree);
|
||||||
tmp = collapse_tree(tree);
|
collapse_tree(tree);
|
||||||
} else vstore = reader[ivar]->fix->vstore;
|
} else vstore = reader[ivar]->fix->vstore;
|
||||||
|
|
||||||
int groupbit = group->bitmask[igroup];
|
int groupbit = group->bitmask[igroup];
|
||||||
|
@ -2543,27 +2543,27 @@ int Variable::math_function(char *word, char *contents, Tree **tree,
|
||||||
// evaluate args
|
// evaluate args
|
||||||
|
|
||||||
Tree *newtree;
|
Tree *newtree;
|
||||||
double tmp,value1,value2,value3;
|
double value1,value2,value3;
|
||||||
|
|
||||||
if (tree) {
|
if (tree) {
|
||||||
newtree = new Tree();
|
newtree = new Tree();
|
||||||
Tree *argtree;
|
Tree *argtree;
|
||||||
if (narg == 1) {
|
if (narg == 1) {
|
||||||
tmp = evaluate(arg1,&argtree);
|
evaluate(arg1,&argtree);
|
||||||
newtree->left = argtree;
|
newtree->left = argtree;
|
||||||
newtree->middle = newtree->right = NULL;
|
newtree->middle = newtree->right = NULL;
|
||||||
} else if (narg == 2) {
|
} else if (narg == 2) {
|
||||||
tmp = evaluate(arg1,&argtree);
|
evaluate(arg1,&argtree);
|
||||||
newtree->left = argtree;
|
newtree->left = argtree;
|
||||||
newtree->middle = NULL;
|
newtree->middle = NULL;
|
||||||
tmp = evaluate(arg2,&argtree);
|
evaluate(arg2,&argtree);
|
||||||
newtree->right = argtree;
|
newtree->right = argtree;
|
||||||
} else if (narg == 3) {
|
} else if (narg == 3) {
|
||||||
tmp = evaluate(arg1,&argtree);
|
evaluate(arg1,&argtree);
|
||||||
newtree->left = argtree;
|
newtree->left = argtree;
|
||||||
tmp = evaluate(arg2,&argtree);
|
evaluate(arg2,&argtree);
|
||||||
newtree->middle = argtree;
|
newtree->middle = argtree;
|
||||||
tmp = evaluate(arg3,&argtree);
|
evaluate(arg3,&argtree);
|
||||||
newtree->right = argtree;
|
newtree->right = argtree;
|
||||||
}
|
}
|
||||||
treestack[ntreestack++] = newtree;
|
treestack[ntreestack++] = newtree;
|
||||||
|
|
|
@ -422,7 +422,7 @@ void WriteData::bonds()
|
||||||
|
|
||||||
// pack my bond data into buf
|
// pack my bond data into buf
|
||||||
|
|
||||||
int foo = atom->avec->pack_bond(buf);
|
atom->avec->pack_bond(buf);
|
||||||
|
|
||||||
// write one chunk of info per proc to file
|
// write one chunk of info per proc to file
|
||||||
// proc 0 pings each proc, receives its chunk, writes to file
|
// proc 0 pings each proc, receives its chunk, writes to file
|
||||||
|
|
Loading…
Reference in New Issue