static int tag_atoms_in_monoclinic_filter
(V3 origin, M3 HH, double height, double xytolerance,
int *selected, char *taglist)
{
register int i;
M3 HHH, HHHI;
double dx[4], ds[3];
M3EQV (HH, HHH);
V3MuL (height, HHH[2]);
M3inv (HHH, HHHI);
selected[0] = 0;
selected[1] = 0;
for (i=np; i--;)
{
V3SUB (B->BALL[i].x, origin, dx);
V3mM3 (dx, HHHI, ds);
if ( XIN(ds[0],-xytolerance,1+xytolerance) &&
XIN(ds[1],-xytolerance,1+xytolerance) &&
XIN(ds[2],-0.5,0.5) )
{
if (ds[2] < 0)
{
selected[0]++;
taglist[i] = 1;
}
else
{
selected[1]++;
taglist[i] = 2;
}
}
else taglist[i] = 0;
}
return(selected[0]+selected[1]);
} /* end tag_atoms_in_monoclinic_filter() */
int read_lammps(char *filename, atomic_dat *atom_fill, bool create_H, bool new_format)
{
cout << "READING LAMMPS IN SPECIFIC FORMAT OF Cu-Nb RELATED... CHECK FOR THIS IF ERRORS ARE OCCURING\n";
FILE *fptr;
static bool prev_success = true;
if(prev_success)
{
if(atom != NULL)
free(atom);
}
unzip(filename);
//printf("opening data file %s ...\n",filename);
fptr = fopen(filename,"r");
if(fptr==NULL)
{
cout << filename<<"\t:file open failed\n";
prev_success = false;
return(1);
}else
{
prev_success = true;
char str3[80];
char str32[80];
char str33[80];
double time_step,dummy2,dummy3;
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 1 \n";
fscanf(fptr,"%d",&time_step);
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 2 \n";
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 3 \n";
fscanf(fptr,"%d",&n);
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 4 \n";
fscanf(fptr,"%s",str32);
//cout << str32<<"5 \n";
if(new_format)
{
char str_a[80],str_b[80],str_c[80];
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
//cout << str_a<<"\t"<<str_c<<" format changed\n";
}
xy = 0.0;xz=0.0;yz=0.0;
if(new_format)
{
fscanf(fptr,"%lf %lf %lf",&xlo,&xhi,&xy);
//cout << xlo <<"\tdfd\t"<<xhi<<"\t"<<xy<<"\n";
//lx = (xhi - xlo);
fscanf(fptr,"%lf %lf %lf",&ylo,&yhi,&xz);
//ly = (yhi - ylo);
// cout << ylo<<"\t ly " << yhi<<"\t"<<xz<<"\n";;
double dummy_z;
fscanf(fptr,"%lf",&zlo);
// zlo = dummy3;
fscanf(fptr,"%lf",&zhi);
fscanf(fptr,"%lf",&yz);
// cout << yz<<" yz is \n";
lz = (zhi-zlo);
xlo = max(xlo,xlo-xy);
xlo = max(xlo,xlo-xz);
xhi = min(xhi,xhi-xy);
xhi = min(xhi,xhi-xz);
ylo = max(ylo,ylo-yz);
yhi = min(yhi,yhi-yz);
lx = xhi-xlo;
ly = yhi-ylo;
// cout << zlo<<"\t z "<< zhi<<"\n";
fscanf(fptr,"%s %s",str32,str33);
//cout << str32<<"\t"<<str33<<"\n";
// cout << lx<<"\t"<<ly<<"\t"<<lz<<"\n";
char str_a[80],str_b[80],str_c[80];
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
/*
if((xy*xz)>0)
{
}else
{
}
*/
}else
{
fscanf(fptr,"%lf %lf",&xlo,&xhi);
// cout << xlo <<"\tdfd\t"<<xhi<<"\n";
lx = (xhi - xlo);
// cout << xlo<<"\t"<<lx<<"\n";
fscanf(fptr,"%lf %lf",&ylo,&yhi);
// fscanf(fptr,"%f",&dummy2);
// fscanf(fptr,"%f",&dummy2);
ly = (yhi - ylo);
// cout << ylo<<"\t ly " << yhi<<"\n";;
double dummy_z;
fscanf(fptr,"%lf",&zlo);
// zlo = dummy3;
fscanf(fptr,"%lf",&zhi);
lz = (zhi-zlo);
cout << zlo<<"\t z "<< zhi<<"\n";
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<"\n";
// cout << lx<<"\t"<<ly<<"\t"<<lz<<"\n";
}
if(create_H)
{
H[0][0] = lx;H[0][1]=0.0;H[0][2]=0.0;H[1][0]=xy;H[1][1]=ly;H[1][2]=0.0;H[2][0]=xz;H[2][1]=yz;H[2][2]=lz;
for(int a=0;a<3;a++)
{
for(int b=0;b<3;b++)
{
Hcry[a][b] = H[a][b];
cout << Hcry[a][b]<<"\t";
}
cout << "\n";
}
H_crystal(H,crystal0);
crystal_H(crystal0,Hcry);
}
double Hcry_inv1[3][3];
M3inv(Hcry,Hcry_inv1);
M3inv(Hcry,Hcry_inv);
atom = (struct atomic_dat *) malloc((n+5)*sizeof(struct atomic_dat));
double rx,ry,rz,vx,vy,vz,fx,fy,fz,sx,sy,sz,ux,uy,uz,ke,pe;
int tag,type;
double test1,test2;
for (int i = 0; i < n; i++)
{
//fscanf(fptr,"%d %d %lf %lf %lf %lf %lf %lf %lf %lf %lf",
// &tag,&type &rx, &ry, &rz,&vx,&vy,&vz,&fx,&fy,&fz);
/*
fscanf(fptr,"%d %d %lf %lf %lf %lf %lf %lf", &tag, &type, &rx, &ry, &rz,&vx,&vy,&vz);
atom[tag-1].rx = rx;
atom[tag-1].ry = ry;
atom[tag-1].rz = rz;
atom[tag-1].type = type;
atom[tag-1].vx = vx;
atom[tag-1].vy = vy;
atom[tag-1].vz = vz;
*/
//fscanf(fptr,"%d %d %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf", &tag, &type, &sx, &sy, &sz,&ux,&uy,&uz,&vx,&vy,&vz,&pe);
fscanf(fptr,"%lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf", &test1, &test2, &sx, &sy, &sz,&ux,&uy,&uz,&vx,&vy,&vz,&pe);
tag = (int) test1;
type = (int) test2;
// -0.3 for moving in and +0.3 for moving back out
atom[tag-1].sx = sx;//-0.3;
atom[tag-1].sy = sy;
atom[tag-1].sz = sz;
/*
atom[tag-1].rx = sx*(xhi-xlo);
atom[tag-1].ry = sy*(yhi-ylo);
atom[tag-1].rz = sz*(zhi-zlo);
double r[3],s[3];
r[0] = atom[tag-1].rx;
r[1] = atom[tag-1].ry;
r[2] = atom[tag-1].rz;
V3mulM3(r,Hcry_inv1,s);
atom[tag-1].sx = s[0];
atom[tag-1].sy = s[1];
atom[tag-1].sz = s[2];
if(tag-1==0)
{
cout << atom[tag-1].rx<<"\t"<<atom[tag-1].ry<<"\t"<<atom[tag-1].rz<<"\t"<<(ux/sx)<<"\t"<<uy/sy<<"\t"<<uz/sz<<" ++++++++\n";
}
*/
if(atom[tag-1].sx>=1) atom[tag-1].sx=atom[tag-1].sx-1;
if(atom[tag-1].sx<0) atom[tag-1].sx=1+atom[tag-1].sx;
if(atom[tag-1].sy>=1) atom[tag-1].sy=atom[tag-1].sy-1;
if(atom[tag-1].sy<0) atom[tag-1].sy=1+atom[tag-1].sy;
if(atom[tag-1].sz>=1) atom[tag-1].sz=atom[tag-1].sz-1;
if(atom[tag-1].sz<0) atom[tag-1].sz=1+atom[tag-1].sz;
atom[tag-1].pe = pe;
atom[tag-1].type = type;
if(atom[tag-1].type==1)
{
atom[tag-1].ma = 63.546;
atom[tag-1].pe = atom[tag-1].pe; //subtract cohesive energy from the energy of the atom
strncpy(atom[tag-1].elem,"Cu",sizeof(atom[i].elem));
}else
{
if(atom[tag-1].type==2)
{
atom[tag-1].ma = 92.90638;
atom[tag-1].pe = atom[tag-1].pe;
strncpy(atom[tag-1].elem ,"Nb",sizeof(atom[i].elem));
}else
{
atom[tag-1].ma = 63.546;
atom[tag-1].pe = atom[tag-1].pe;
strncpy(atom[tag-1].elem,"Z",sizeof(atom[i].elem));
}
}
atom[tag-1].vx = vx;
atom[tag-1].vy = vy;
atom[tag-1].vz = vz;
atom[tag-1].ux = ux;
atom[tag-1].uy = uy;
atom[tag-1].uz = uz;
atom[tag-1].fx = ux;
atom[tag-1].fy = uy;
atom[tag-1].fz = uz;
}
fclose(fptr);
zip(filename);
/*
double H_c_inv[3][3];
M3inv(Hcry, H_c_inv);
for(int i=0;i<n;i++)
{
double r[3],s[3];
r[0]=atom[i].rx;r[1]=atom[i].ry;r[2]=atom[i].rz;
V3mulM3(r,H_c_inv,s);
atom[i].sx = s[0];atom[i].sy=s[1];atom[i].sz=s[2];
if(atom[i].type==1)
{
atom[i].ma = 63.546;
}else
{
if(atom[i].type==2)
{
atom[i].ma = 92.90638;
}
}
}
*/
}
//cout << "out of reading lammps\n";
return(0);
}
int read_A(void)
{
double dummy1;
int dummy2;
char *s;
cout << inputfilename<<"\n";
fptr = fopen(inputfilename.c_str(),"r");
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&dummy2);
fscanf(fptr,"%d",&n);
cout << n<<"\n";
cout << dummy1<<"\n";
fscanf(fptr,"%lf %lf %lf",&H0[0][0],&H0[0][1],&H0[0][2]);
fscanf(fptr,"%lf %lf %lf",&H0[1][0],&H0[1][1],&H0[1][2]);
fscanf(fptr,"%lf %lf %lf",&H0[2][0],&H0[2][1],&H0[2][2]);
// FOR LAMMPS - create vaccume on top and bottom by multiplying H[2][*] by 2
for (int i=0;i<3;i++) H0[2][i] = 2*H0[2][i];
// FOR LAMMPS - create vaccume on top and bottom by multiplying H[2][*] by 2
M3inv(H0, H0_inv);
for (int i=0;i<=2;i++)
{for (int j=0;j<=2;j++)
{cout << H0[i][j]<<"\t";}
cout <<"\n";
}
cout <<"\n\n";
for (int i=0;i<=2;i++)
{for (int j=0;j<=2;j++)
{cout << H0_inv[i][j]<<"\t";}
cout <<"\n";
}
cout << "before collecting atoms\n";
free(atom);
atom = (struct atomic_dat *) malloc((n+3)*sizeof(struct atomic_dat));
for(int i=0;i<n;i++)
{
fscanf(fptr,"%d %lf %lf %lf",&atom[i].type,&atom[i].rx,&atom[i].ry,&atom[i].rz);
}
fclose(fptr);
cout << atom[5].rx<<"\t"<<atom[5].ry<<"\t"<<atom[5].rz<<"\n";
cout << "after collecting atoms\n";
for(int i=0;i<n;i++)
{
double r[3],s[3];
r[0]=atom[i].rx;r[1]=atom[i].ry;r[2]=atom[i].rz;
atom[i].ux=atom[i].rx;atom[i].uy=atom[i].ry;atom[i].uz=atom[i].rz;
V3mulM3(r,H0_inv,s);
atom[i].sx = s[0];atom[i].sy=s[1];atom[i].sz=s[2];
if(atom[i].sx>1.0) atom[i].sx = atom[i].sx-1;
if(atom[i].sy>1.0) atom[i].sy = atom[i].sy-1;
if(atom[i].sz>1.0) atom[i].sz = atom[i].sz-1;
if(atom[i].sx<0.0) atom[i].sx = 1.0+atom[i].sx;
if(atom[i].sy<0.0) atom[i].sy = 1.0+atom[i].sy;
if(atom[i].sz<0.0) atom[i].sz = 1.0+atom[i].sz;
/*
if((atom[i].sz >z_start)&&(atom[i].sz<z_end))
{
interface_atoms++;
}
*/
if(atom[i].type==1)
{
atom[i].ma = 63.546;
}else
{
if(atom[i].type==2)
{
atom[i].ma = 92.90638;
}
}
}
cout << atom[5].ma<<"\t"<<atom[5].sx<<"\t"<<atom[5].sy<<"\t"<<atom[5].sz<<" 88888888888888888888888\n";
//identify atoms close to the interface - adhoc procedure only - select atoms with sz between 0.55 and 0.61
/*
tag_array_interface_atoms = (int *) malloc((interface_atoms+3)*sizeof(int));
interface_atoms = 0;
for (int i = 0;i<n;i++)
{
if((atom[i].sz >z_start)&&(atom[i].sz<z_end))
{
tag_array_interface_atoms[interface_atoms] = i;
interface_atoms++;
}
}
sort(interface_atoms, tag_array_interface_atoms);
*/
cout <<"\n"<<interface_atoms<<" total atoms\n";
//identify atoms close to the interface - adhoc procedure only - select atoms with sz between 0.55 and 0.61 - END
H_crystal(H0,crystal0);
crystal_H(crystal0,Hcry);
for (int i=0;i<=2;i++)
{for (int j=0;j<=2;j++)
{cout << Hcry[i][j]<<"\t";}
cout <<"\n";
}
for (int i=0;i<6;i++)
{
cout << crystal0[i]<<"\t";
}
cout <<"\n";
return(0);
}
int read_lammps_specific(char *filename, atomic_dat *atom_fill, bool create_H, bool new_format, double H_here[3][3])
{
FILE *fptr;
static bool prev_success = true;
if(prev_success)
{
if(atom_fill != NULL)
free(atom_fill);
}
unzip(filename);
//printf("opening data file %s ...\n",filename);
fptr = fopen(filename,"r");
if(fptr==NULL)
{
cout << filename<<"\t:file open failed\n";
prev_success = false;
return(1);
}else
{
prev_success = true;
char str3[80];
char str32[80];
char str33[80];
double time_step,dummy2,dummy3;
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 1 \n";
fscanf(fptr,"%d",&time_step);
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 2 \n";
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 3 \n";
fscanf(fptr,"%d",&n);
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<" 4 \n";
fscanf(fptr,"%s",str32);
//cout << str32<<"5 \n";
if(new_format)
{
char str_a[80],str_b[80],str_c[80];
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
//cout << str_a<<"\t"<<str_c<<" format changed\n";
}
xy = 0.0;xz=0.0;yz=0.0;
if(new_format)
{
fscanf(fptr,"%lf %lf %lf",&xlo,&xhi,&xy);
//cout << xlo <<"\tdfd\t"<<xhi<<"\t"<<xy<<"\n";
//lx = (xhi - xlo);
fscanf(fptr,"%lf %lf %lf",&ylo,&yhi,&xz);
//ly = (yhi - ylo);
// cout << ylo<<"\t ly " << yhi<<"\t"<<xz<<"\n";;
double dummy_z;
fscanf(fptr,"%lf",&zlo);
// zlo = dummy3;
fscanf(fptr,"%lf",&zhi);
fscanf(fptr,"%lf",&yz);
// cout << yz<<" yz is \n";
lz = (zhi-zlo);
xlo = max(xlo,xlo-xy);
xlo = max(xlo,xlo-xz);
xhi = min(xhi,xhi-xy);
xhi = min(xhi,xhi-xz);
ylo = max(ylo,ylo-yz);
yhi = min(yhi,yhi-yz);
lx = xhi-xlo;
ly = yhi-ylo;
// cout << zlo<<"\t z "<< zhi<<"\n";
fscanf(fptr,"%s %s",str32,str33);
//cout << str32<<"\t"<<str33<<"\n";
// cout << lx<<"\t"<<ly<<"\t"<<lz<<"\n";
char str_a[80],str_b[80],str_c[80];
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
fscanf(fptr,"%s %s %s",str_a,str_b,str_c);
// cout << str_a<<"\t"<<str_c<<" format changed\n";
/*
if((xy*xz)>0)
{
}else
{
}
*/
}else
{
fscanf(fptr,"%lf %lf",&xlo,&xhi);
// cout << xlo <<"\tdfd\t"<<xhi<<"\n";
lx = (xhi - xlo);
// cout << xlo<<"\t"<<lx<<"\n";
fscanf(fptr,"%lf %lf",&ylo,&yhi);
// fscanf(fptr,"%f",&dummy2);
// fscanf(fptr,"%f",&dummy2);
ly = (yhi - ylo);
// cout << ylo<<"\t ly " << yhi<<"\n";;
double dummy_z;
fscanf(fptr,"%lf",&zlo);
// zlo = dummy3;
fscanf(fptr,"%lf",&zhi);
lz = (zhi-zlo);
cout << zlo<<"\t z "<< zhi<<"\n";
fscanf(fptr,"%s %s",str32,str33);
// cout << str32<<"\t"<<str33<<"\n";
// cout << lx<<"\t"<<ly<<"\t"<<lz<<"\n";
}
if(create_H)
{
H_here[0][0] = lx;H_here[0][1]=0.0;H_here[0][2]=0.0;
H_here[1][0]=xy;H_here[1][1]=ly;H_here[1][2]=0.0;H_here[2][0]=xz;H_here[2][1]=yz;H_here[2][2]=lz;
}
double H_herecry_inv1[3][3];
M3inv(H_here,H_herecry_inv1);
atom_fill = (struct atomic_dat *) malloc((n+3)*sizeof(struct atomic_dat));
double rx,ry,rz,vx,vy,vz,fx,fy,fz,sx,sy,sz,ux,uy,uz,ke,pe;
int tag,type;
double test1,test2;
for (int i = 0; i < n; i++)
{
//fscanf(fptr,"%d %d %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf", &tag, &type, &sx, &sy, &sz,&ux,&uy,&uz,&vx,&vy,&vz,&pe);
fscanf(fptr,"%lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf", &test1, &test2, &sx, &sy, &sz,&ux,&uy,&uz,&vx,&vy,&vz,&pe);
tag = (int) test1;
type = (int) test2;
// -0.3 for moving in and +0.3 for moving back out
atom_fill[tag-1].sx = sx;//+0.3;
atom_fill[tag-1].sy = sy;
atom_fill[tag-1].sz = sz;
if(atom_fill[tag-1].sx>=1) atom_fill[tag-1].sx=atom_fill[tag-1].sx-1;
if(atom_fill[tag-1].sx<0) atom_fill[tag-1].sx=1+atom_fill[tag-1].sx;
if(atom_fill[tag-1].sy>=1) atom_fill[tag-1].sy=atom_fill[tag-1].sy-1;
if(atom_fill[tag-1].sy<0) atom_fill[tag-1].sy=1+atom_fill[tag-1].sy;
if(atom_fill[tag-1].sz>=1) atom_fill[tag-1].sz=atom_fill[tag-1].sz-1;
if(atom_fill[tag-1].sz<0) atom_fill[tag-1].sz=1+atom_fill[tag-1].sz;
atom_fill[tag-1].pe = pe;
atom_fill[tag-1].type = type;
if(atom_fill[tag-1].type==1)
{
atom_fill[tag-1].ma = 63.546;
atom_fill[tag-1].pe = atom_fill[tag-1].pe; //subtract cohesive energy from the energy of the atom
}else
{
if(atom_fill[tag-1].type==2)
{
atom_fill[tag-1].ma = 92.90638;
atom_fill[tag-1].pe = atom_fill[tag-1].pe;
}
}
atom_fill[tag-1].vx = vx;
atom_fill[tag-1].vy = vy;
atom_fill[tag-1].vz = vz;
atom_fill[tag-1].ux = ux;
atom_fill[tag-1].uy = uy;
atom_fill[tag-1].uz = uz;
atom_fill[tag-1].fx = ux;
atom_fill[tag-1].fy = uy;
atom_fill[tag-1].fz = uz;
}
fclose(fptr);
zip(filename);
}
//cout << "out of reading lammps\n";
return(0);
}
int read_xian_ming_blas2(char *filename)
{
double dummy1,dummy12,dummy13;
int dummy2;
char s[80];
cout << filename<<"\n";
fptr = fopen(filename,"r");
if(fptr!=NULL)
{
fscanf(fptr,"%d",&n);
fscanf(fptr,"%d %d",&dummy1, &dummy2);
cout << dummy2<<"\t"<< dummy1<<"\n";
cout << n<<"\n";
fscanf(fptr,"%lf %lf %lf",&H0[0][0],&H0[1][1],&H0[2][2]);
for (int i=0;i<3;i++) for (int j=0;j<3;j++) if (i!=j) H0[i][j] = 0;
// H0[2][2]=3*H0[2][2];
// FOR LAMMPS - create vaccume on top and bottom by multiplying H[2][*] by 2
M3inv(H0, H0_inv);
for (int i=0;i<=2;i++)
{for (int j=0;j<=2;j++)
{cout << H0[i][j]<<"\t";}
cout <<"\n";
}
cout <<"\n\n";
for (int i=0;i<=2;i++)
{for (int j=0;j<=2;j++)
{cout << H0_inv[i][j]<<"\t";}
cout <<"\n";
}
cout << "before collecting atoms\n";
free(atom);
atom = (struct atomic_dat *) malloc((n+3)*sizeof(struct atomic_dat));
cout << "before collecting atoms - allocated\n";
for(int i=0;i<n;i++)
{
fscanf(fptr,"%lf %lf %lf %d %lf %lf %lf",&atom[i].rx,&atom[i].ry,&atom[i].rz,&atom[i].type,&dummy1,&dummy12,&dummy13);
}
fclose(fptr);
cout << atom[5].rx<<"\t"<<atom[5].ry<<"\t"<<atom[5].rz<<"\n";
cout << "after collecting atoms\n";
for(int i=0;i<n;i++)
{
double r[3],s[3];
// atom[i].rz=atom[i].rz-1.4;
r[0]=atom[i].rx;r[1]=atom[i].ry;r[2]=atom[i].rz;
atom[i].ux=atom[i].rx;atom[i].uy=atom[i].ry;atom[i].uz=atom[i].rz;
V3mulM3(r,H0_inv,s);
// atom[i].sx = s[0];atom[i].sy=s[1];atom[i].sz=s[2]-0.5;
atom[i].sx = s[0];atom[i].sy=s[1];atom[i].sz=s[2];
if(atom[i].sx>1.0) atom[i].sx = atom[i].sx-1;
if(atom[i].sy>1.0) atom[i].sy = atom[i].sy-1;
if(atom[i].sz>1.0) atom[i].sz = atom[i].sz-1;
if(atom[i].sx<0.0) atom[i].sx = 1.0+atom[i].sx;
if(atom[i].sy<0.0) atom[i].sy = 1.0+atom[i].sy;
if(atom[i].sz<0.0) atom[i].sz = 1.0+atom[i].sz;
// if(atom[i].sz>0.50) atom[i].type=2;
if(atom[i].type==1)
{
atom[i].ma = 63.546;
}else
{
if(atom[i].type==2)
{
atom[i].ma = 92.90638;
}
}
}
cout << atom[5].ma<<"\t"<<atom[5].sx<<"\t"<<atom[5].sy<<"\t"<<atom[5].sz<<" 111\n";
H_crystal(H0,crystal0);
crystal_H(crystal0,Hcry);
for (int i=0;i<=2;i++)
{for (int j=0;j<=2;j++)
{cout << Hcry[i][j]<<"\t";}
cout <<"\n";
}
for (int i=0;i<6;i++)
{
cout << crystal0[i]<<"\t";
}
cout <<"\n";
}else
{
return -1;
}
return(0);
}
int read_lammps_general(char *filename)
{
FILE *fptr;
int num_val;
ifstream inputfile;
string tmp_line;
static bool g_prev_success = true;
if(g_prev_success)
{
if(atom != NULL)
free(atom);
}
unzip(filename);
cout <<"filename is \t"<<filename<<" in here \n";
inputfile.open(filename);
if(!(inputfile.good()))
{
cout << filename<<"\t:file open failed\n";
g_prev_success = false;
return(1);
}
else{
g_prev_success = true;
bool read_coords = false;
int n_counter = -1;
int id_counter = -1;
string *ptr_tmp_line1;
ptr_tmp_line1 = get_next_splits(inputfile, num_val);
delete[] ptr_tmp_line1;
ptr_tmp_line1 = get_next_splits(inputfile, num_val);
delete[] ptr_tmp_line1;
ptr_tmp_line1 = get_next_splits(inputfile, num_val);
delete[] ptr_tmp_line1;
ptr_tmp_line1 = get_next_splits(inputfile, num_val);
n = atoi(ptr_tmp_line1[0].c_str());
delete[] ptr_tmp_line1;
cout << "number of atoms are\t"<<n<<"\n";;
string *ref_line;
int iii =0;
atom = (struct atomic_dat *) malloc((n+5)*sizeof(struct atomic_dat));
while(!inputfile.eof())
{
// cout << "am here at the top\n";
string *ptr_tmp_line;
// cout << "going to get values\n";
ptr_tmp_line = get_next_splits(inputfile, num_val);
// cout << "got values ..\n";
if((ptr_tmp_line[0]=="ITEM:")&&(ptr_tmp_line[1]=="BOX")&&(ptr_tmp_line[2]=="BOUNDS"))
{
int prev_num_val = num_val;
ptr_tmp_line = get_next_splits(inputfile, num_val);
xlo = atof(ptr_tmp_line[0].c_str()); xhi = atof(ptr_tmp_line[1].c_str()); if(num_val==3) xy = atof(ptr_tmp_line[2].c_str());
ptr_tmp_line = get_next_splits(inputfile, num_val);
ylo =atof(ptr_tmp_line[0].c_str()); yhi = atof(ptr_tmp_line[1].c_str()); if(num_val==3) xz = atof(ptr_tmp_line[2].c_str());
ptr_tmp_line = get_next_splits(inputfile, num_val);
zlo = atof(ptr_tmp_line[0].c_str()); zhi = atof(ptr_tmp_line[1].c_str()); if(num_val==3) yz = atof(ptr_tmp_line[2].c_str());
lz = (zhi-zlo);
xlo = max(xlo,xlo-xy);
xlo = max(xlo,xlo-xz);
xhi = min(xhi,xhi-xy);
xhi = min(xhi,xhi-xz);
ylo = max(ylo,ylo-yz);
yhi = min(yhi,yhi-yz);
lx = xhi-xlo;
ly = yhi-ylo;
cout << lx <<"\t"<<ly<<"\t"<<lz<<"\t"<<xy <<"\t"<<xz <<"\t"<<yz<<"\n";
H[0][0] = lx;H[0][1]=0.0;H[0][2]=0.0;H[1][0]=xy;H[1][1]=ly;H[1][2]=0.0;H[2][0]=xz;H[2][1]=yz;H[2][2]=lz;
for(int a=0;a<3;a++)
{
for(int b=0;b<3;b++)
{
Hcry[a][b] = H[a][b];
cout << "i AM HERE, WHERE ARE YOU? "<< Hcry[a][b]<<"\t";
}
cout << "\n";
}
H_crystal(H,crystal0);
crystal_H(crystal0,Hcry);
//double Hcry_inv1[3][3];
//M3inv(Hcry,Hcry_inv1);
M3inv(Hcry,Hcry_inv);
}
if((ptr_tmp_line[0]=="ITEM:")&&(ptr_tmp_line[1]=="ATOMS"))
{
//ref_line = ptr_tmp_line;
ref_line = new string[num_val];
for (int i =0;i<num_val;i++)
{
//ref_line[i] = ptr_tmp_line[i];
ref_line[i].append(ptr_tmp_line[i]);
// cout << ref_line[i]<<"\n";
// strncpy(ref_line[i], ptr_tmp_line[i]);
// istringstream iss2(ptr_tmp_line[i]);
// cout << iss2 <<"\n";
// iss2 >> ref_line[i];
; }
int i =0;
while (id_counter<0) {if(ref_line[i+2]=="id") id_counter = i;};
read_coords = true;
delete [] ptr_tmp_line;
ptr_tmp_line = get_next_splits(inputfile, num_val);
}
//cout << "BEFORE READ COORDS ***********************************\n";
if(read_coords)
{
n_counter++;
//cout << "reading values "<< n_counter<<"\n";
int tag = atoi(ptr_tmp_line[id_counter].c_str());
tag = tag-1;
if(tag >= n)
{
cout << "\natom ID is greater than total atoms -- not allowed yet!\n";
exit(1);
}
// for now hard coded as this routine does not take it from input
atom[tag].molID = 1;
for (int i =0;i<num_val;i++)
{
if(ref_line[i+2]=="xs")
{
atom[tag].sx =atof(ptr_tmp_line[i].c_str());
if(atom[tag].sx>=1) atom[tag].sx = atom[tag].sx-1;
if(atom[tag].sx<0) atom[tag].sx = atom[tag].sx+1;
}
if(ref_line[i+2]=="ys")
{
atom[tag].sy =atof(ptr_tmp_line[i].c_str());
if(atom[tag].sy>=1) atom[tag].sy = atom[tag].sy-1;
if(atom[tag].sy<0) atom[tag].sy = atom[tag].sy+1;
}
if(ref_line[i+2]=="zs")
{
atom[tag].sz =atof(ptr_tmp_line[i].c_str());
if(atom[tag].sz>=1) atom[tag].sz = atom[tag].sz-1;
if(atom[tag].sz<0) atom[tag].sz = atom[tag].sz+1;
}
if(ref_line[i+2]=="vx") {atom[tag].vx =atof(ptr_tmp_line[i].c_str());}
if(ref_line[i+2]=="vy") {atom[tag].vy =atof(ptr_tmp_line[i].c_str());}
if(ref_line[i+2]=="vz"){atom[tag].vz =atof(ptr_tmp_line[i].c_str());}
if(ref_line[i+2]=="type") {atom[tag].type =atoi(ptr_tmp_line[i].c_str());}
if(ref_line[i+2]=="mass") {atom[tag].ma =atof(ptr_tmp_line[i].c_str());}
if(ref_line[i+2]=="c_energy") {atom[tag].pe =atof(ptr_tmp_line[i].c_str());}
if(ref_line[i+2]=="q") {atom[tag].charge =atof(ptr_tmp_line[i].c_str());}
if(ref_line[i+2]=="element") { strncpy(atom[tag].elem,ptr_tmp_line[i].c_str(),sizeof(atom[tag].elem));}
}
if(n_counter>=n-1) read_coords = false;
}
// cout << " am here "<< tag2 << " "<<n<<" "<< n_counter<<"\n" ;
delete [] ptr_tmp_line;
// cout << "done it\n";
}
delete [] ref_line;
// cout << "exit reading data\n";
}
inputfile.close();
zip(filename);
//Adjustments
// 1. if element is not there, 1 is Cu, 2 is Nb and others are ZZ
// 2. set the number of types
for (int i =0;i <n;i++)
{ //if(i==0) {cout << strcmp(atom[i].elem,"")<<"\n";cout << strcmp("abcd","abcd")<<"\n";cout << strcmp("efgh","abcd")<<"\n";}
//cout << sizeof(atom[i].elem) <<" "<<i<<"\n";
if(strcmp(atom[i].elem,"")==0)
{
//cout << i<< " hi\n";
char abcd[80]="";
if(atom[i].type == 1)
{
strcat(abcd,"Mg");
}else if(atom[i].type == 2)
{
strcat(abcd,"O");
}else
{
strcat(abcd,"Z");
}
strncpy(atom[i].elem, abcd,sizeof(atom[i].elem));
//cout << abcd <<" "<<atom[i].elem<<"\n";
//strncpy(atom[i].elem, element_names[atom[i].type-1].c_str(),sizeof(atom[i].elem));
//cout << abcd <<" "<<atom[i].elem<<"\n";
//cout << abcd <<"\n";
}
if(n_types< atom[i].type) n_types = atom[i].type;
}
cout << "total types of atoms are\t"<< n_types <<"\n";
//cout << "exiting here\n";
return(0);
}
int read_xyz_VESTA(const char *filename1)
{
FILE *fptr;
int num_val;
ifstream inputfile;
char filename[80]="";
strcat(filename, filename1);
string tmp_line;
static bool g_prev_success = true;
if (g_prev_success)
{
if(atom !=NULL)
free(atom);
}
unzip(filename);
cout << "file to be converted is \t"<< filename <<"\n";
inputfile.open(filename);
if(!(inputfile.good()))
{
cout << filename << " file open failed\n";
g_prev_success = false;
return(1);
}else
{
g_prev_success = true;
bool read_coords = false;
std::string *ptr_tmp_line1;
ptr_tmp_line1 = get_next_splits(inputfile, num_val);
n = atoi(ptr_tmp_line1[0].c_str());
delete [] ptr_tmp_line1;
ptr_tmp_line1 = get_next_splits(inputfile, num_val);
double crystal_data[6];
crystal_data[0] = atof(ptr_tmp_line1[0].c_str());
crystal_data[1] = atof(ptr_tmp_line1[1].c_str());
crystal_data[2] = atof(ptr_tmp_line1[2].c_str());
crystal_data[3] = atof(ptr_tmp_line1[3].c_str())/180*PI;
crystal_data[4] = atof(ptr_tmp_line1[4].c_str())/180*PI;
crystal_data[5] = atof(ptr_tmp_line1[5].c_str())/180*PI;
for(int i=0;i<6; i++)
{
crystal0[i] = crystal_data[i];
}
crystal_H(crystal0,Hcry);
for (int i = 0; i < 3; i++)
{
for(int j = 0; j < 3; j++)
{
cout << Hcry[i][j]<< " ";
}
cout <<"\n";
}
M3inv(Hcry,Hcry_inv);
cout << "number of atoms are\t"<< n <<"\n";
atom = (struct atomic_dat *) malloc((n+5)*sizeof(struct atomic_dat));
/* for (int i =0; i <n;i++)
{
atom[i].rx = 0.0;
atom[i].ry = 0.0;
atom[i].rz = 0.0;
}*/
int tag = 0;
cout << "initalized the structure\n";
while(!inputfile.eof())
{
std::string *ptr_tmp_line;
ptr_tmp_line = get_next_splits(inputfile, num_val);
if(num_val>0)
{
atom[tag].rx = atof(ptr_tmp_line[1].c_str());
atom[tag].ry = atof(ptr_tmp_line[2].c_str());
atom[tag].rz = atof(ptr_tmp_line[3].c_str());
atom[tag].type = 0;
atom[tag].molID = 1;
strncpy(atom[tag].elem, ptr_tmp_line[0].c_str(), sizeof(atom[tag].elem));
double r[3],s[3];
r[0]=atom[tag].rx;r[1]=atom[tag].ry;r[2]=atom[tag].rz;
atom[tag].ux=atom[tag].rx;atom[tag].uy=atom[tag].ry;atom[tag].uz=atom[tag].rz;
V3mulM3(r,Hcry_inv,s);
atom[tag].sx = s[0];atom[tag].sy=s[1];atom[tag].sz=s[2];
if(atom[tag].sx>1.0) atom[tag].sx = atom[tag].sx-1;
if(atom[tag].sy>1.0) atom[tag].sy = atom[tag].sy-1;
if(atom[tag].sz>1.0) atom[tag].sz = atom[tag].sz-1;
if(atom[tag].sx<0.0) atom[tag].sx = 1.0+atom[tag].sx;
if(atom[tag].sy<0.0) atom[tag].sy = 1.0+atom[tag].sy;
if(atom[tag].sz<0.0) atom[tag].sz = 1.0+atom[tag].sz;
tag++;
}
}
cout << "final tag value "<<tag<<"\n";
}
inputfile.close();
}
void init_geometry(char *STRING1, char *STRING2)
{
FILE *fptr;
double x1,x2,x3;
char str2[80];
//fptr = fopen("/Users/kedar/Documents/include/geo-orient.dat","r");
fptr = fopen(STRING1,"r");
cout << "reading file info\n";
fgets(str2,80,fptr); fgets(str2,80,fptr);
sscanf(str2,"%lf %lf %lf",&x1,&x2,&x3);
cout << "H X values\t"<<x1<<"\t"<<x2<<"\t"<<x3<<"\n";
H0_geo[0][0] = x1, H0_geo[0][1] = x2, H0_geo[0][2] = x3;
fgets(str2,80,fptr);
sscanf(str2,"%lf %lf %lf",&x1,&x2,&x3);
cout << "H X values\t"<<x1<<"\t"<<x2<<"\t"<<x3<<"\n";
H0_geo[1][0] = x1, H0_geo[1][1] = x2, H0_geo[1][2] = x3;
fgets(str2,80,fptr);
sscanf(str2,"%lf %lf %lf",&x1,&x2,&x3);
fclose(fptr);
cout << "H X values\t"<<x1<<"\t"<<x2<<"\t"<<x3<<"\n";
H0_geo[2][0] = x1, H0_geo[2][1] = x2, H0_geo[2][2] = x3;
double H0_norm = sqrt(H0_geo[0][0]*H0_geo[0][0]+H0_geo[0][1]*H0_geo[0][1]+H0_geo[0][2]*H0_geo[0][2]);
double H1_norm = sqrt(H0_geo[1][0]*H0_geo[1][0]+H0_geo[1][1]*H0_geo[1][1]+H0_geo[1][2]*H0_geo[1][2]);
double H2_norm = sqrt(H0_geo[2][0]*H0_geo[2][0]+H0_geo[2][1]*H0_geo[2][1]+H0_geo[2][2]*H0_geo[2][2]);
H0_geo[0][0] = H0_geo[0][0]/H0_norm;H0_geo[0][1] = H0_geo[0][1]/H0_norm;H0_geo[0][2] = H0_geo[0][2]/H0_norm;
H0_geo[1][0] = H0_geo[1][0]/H1_norm;H0_geo[1][1] = H0_geo[1][1]/H1_norm;H0_geo[1][2] = H0_geo[1][2]/H1_norm;
H0_geo[2][0] = H0_geo[2][0]/H2_norm;H0_geo[2][1] = H0_geo[2][1]/H2_norm;H0_geo[2][2] = H0_geo[2][2]/H2_norm;
M3inv(H0_geo,H0_geo_inv);
//fptr = fopen("/Users/kedar/Documents/include/fcc_bvs.dat","r");
fptr = fopen(STRING2,"r");
cout << "opened\n";
fgets(str2,80,fptr);
cout << str2<<"\n";
fgets(str2,80,fptr);
sscanf(str2,"%lf %lf",&x1,&x2);
cout << x1<<"\t"<<x2<<"\n";
int tot_Val = x1+x2;
VECTORS_ENUM = x1;
PLANES_ENUM = x2;
cout << VECTORS_ENUM <<"\t"<< PLANES_ENUM <<"\n";
BVS = (double **)malloc((tot_Val)*sizeof(double));
fgets(str2,80,fptr);
cout << str2<<"\n";
for (int id=0; id< tot_Val; id++) BVS[id] = (double *)malloc(3*sizeof(double));
for(int i=0;i<VECTORS_ENUM;i++)
{
fgets(str2,80,fptr);
sscanf(str2,"%lf %lf %lf",&x1,&x2,&x3);
BVS[i][0] = x1; BVS[i][1] = x2; BVS[i][2] = x3;
}
fgets(str2,80,fptr);
for(int i=VECTORS_ENUM;i<(PLANES_ENUM+VECTORS_ENUM);i++)
{
fgets(str2,80,fptr);
sscanf(str2,"%lf %lf %lf",&x1,&x2,&x3);
BVS[i][0] = x1; BVS[i][1] = x2; BVS[i][2] = x3;
}
fclose(fptr);
for(int i=0;i<tot_Val;i++)
{
cout<< "AAAAAAAAAAAAAAAAA\t"<<BVS[i][0] <<"\t"<< BVS[i][1] <<"\t"<< BVS[i][2] <<"\n";
}
}
bool print_status (int iw)
{
int i;
double x[3], V[3][3];
SimpleStatistics ss;
/* xterm_get_focus(iw); */
for (i=0; i<CONFIG_num_auxiliary; i++)
{
CalculateSimpleStatistics
(np, CHARP(CONFIG_auxiliary[i]), sizeof(double),
IOVAL_DOUBLE, &ss);
printf("\nauxiliary[%d]=%s [%s], threshold=[%g, %g]\n", i,
CONFIG_auxiliary_name[i], CONFIG_auxiliary_unit[i],
n[iw].auxiliary_threshold[i][0],
n[iw].auxiliary_threshold[i][1]);
printf("[%g(%d), %g(%d)], avg=%g, std.dev.=%g\n",
ss.min, ss.idx_min, ss.max, ss.idx_max,
ss.average, ss.standard_deviation);
}
printf("\n======================= Status of Viewport #%d "
"=======================\n",iw);
V3EQV (AX_3D[iw].x, x);
V3pr ("Viewpoint is at %M A,\n", x);
M3inv (H, V);
V3mM3 (AX_3D[iw].x, V, x);
V3pr("in reduced coordinates it is %M;\n", x);
M3EQV(AX_3D[iw].V, V); S3PR("viewport axes = %M;\n", V);
printf ("window width = %d, height = %d pixels,\n",
AX_size[iw].width, AX_size[iw].height);
printf ("and conversion factor is %g pixel/radian,\n", AX_3D[iw].k);
printf ("which converts to %g x %g degrees of field of view.\n",
RADIAN_TO_DEGREE(2*atan(AX_size[iw].width/2/AX_3D[iw].k)),
RADIAN_TO_DEGREE(2*atan(AX_size[iw].height/2/AX_3D[iw].k)));
printf ("The viewport is now anchored to %s",
(n[iw].anchor>=0)? "atom" : "hook" );
if (n[iw].anchor >= 0) print_atom(iw,n[iw].anchor);
else
{
M3inv (H, V);
V3mM3 (n[iw].hook, V, x);
printf("\nx = [%g %g %g] A, or s = [%g %g %g].\n", n[iw].hook[0],
n[iw].hook[1], n[iw].hook[2], x[0], x[1], x[2]);
}
printf("parallel projection mode is turned %s.\n",
n[iw].parallel_projection?"ON":"OFF");
printf("term printout suppression is turned %s.\n",
n[iw].suppress_printout?"ON":"OFF");
V3pr ("background color = %M.\n", n[iw].bgcolor);
printf ("atom r_ratio = %f, bond radius = %f A.\n",
n[iw].atom_r_ratio, n[iw].bond_radius);
printf("bond mode is turned %s.\n", n[iw].bond_mode?"ON":"OFF");
printf("system average IS%s subtracted off from atomistic strains.\n",
shear_strain_subtract_mean ? "" : "N'T");
printf("wireframe mode is %s.\n",
(n[iw].wireframe_mode==WIREFRAME_MODE_CONTRAST)?"CONTRAST":
(n[iw].wireframe_mode==WIREFRAME_MODE_NONE)?"NONE":
(n[iw].wireframe_mode==WIREFRAME_MODE_RGBO)?"RGBO":
(n[iw].wireframe_mode==WIREFRAME_MODE_RGBK)?"RGBK":
(n[iw].wireframe_mode==WIREFRAME_MODE_RGB)?"RGB":
"UNKNOWN");
if (n[iw].xtal_mode)
{
printf ("Xtal mode is turned ON:\n");
V3mM3 (n[iw].xtal_origin, HI, x);
V3TRIM (x, x);
V3pr ("xtal_origin = %M.\n", x);
}
else printf ("Xtal mode is turned OFF.\n");
printf ("color mode = %s.\n",
(n[iw].color_mode==COLOR_MODE_NORMAL)? "NORMAL" :
(n[iw].color_mode==COLOR_MODE_COORD)? "COORDINATION" :
(n[iw].color_mode==COLOR_MODE_AUXILIARY)? "Auxiliary Properties" :
(n[iw].color_mode==COLOR_MODE_SCRATCH)? "SCRATCH" : "UNKNOWN");
if (n[iw].shell_viewer_mode)
printf("Shell viewer auto-invoke is turned ON.\n");
else printf("Shell viewer auto-invoke is turned OFF.\n");
printf("s[%d]=%d surface is now seen or selected.\n",
n[iw].last_surface_id/2, n[iw].last_surface_id%2);
if (rcut_patching)
printf ("Neighbor distance cutoff between %s = %g.\n",
rcut_patch_pairname, rcut_patch[rcut_patch_item].rcut);
printf ("rate of change = %g.\n", n[iw].delta);
if (n[iw].color_mode==COLOR_MODE_AUXILIARY)
{
i = n[iw].auxiliary_idx;
if (i < CONFIG_num_auxiliary)
printf("auxiliary[%d] = %s [%s], threshold = [%g, %g],\n", i,
CONFIG_auxiliary_name[i], CONFIG_auxiliary_unit[i],
n[iw].auxiliary_threshold[i][0],
n[iw].auxiliary_threshold[i][1]);
else printf("auxiliary = %s, threshold = [%g, %g],\n",
geolist[i-CONFIG_MAX_AUXILIARY].token,
n[iw].auxiliary_threshold[i][0],
n[iw].auxiliary_threshold[i][1]);
CalculateSimpleStatistics
(np, CHARP(INW(n[iw].auxiliary_idx,CONFIG_num_auxiliary) ?
CONFIG_auxiliary[i] : geo[i-CONFIG_MAX_AUXILIARY]),
sizeof(double), IOVAL_DOUBLE, &ss);
printf("[%g(%d),%g(%d)], avg=%g, std.dev.=%g,\n",
ss.min, ss.idx_min, ss.max, ss.idx_max,
ss.average, ss.standard_deviation);
printf("auxiliaries' colormap = %s \"%s\".\n",
AX_cmap_funs[n[iw].auxiliary_cmap].name,
AX_cmap_funs[n[iw].auxiliary_cmap].description);
printf("invisible outside auxiliary thresholds flag = %s.\n",
n[iw].auxiliary_thresholds_saturation?"OFF":"ON");
printf("floating auxiliary thresholds flag = %s.\n",
n[iw].auxiliary_thresholds_rigid?"OFF":"ON");
}
printf ("clicked atoms = [ ");
for (i=0; i<ATOM_STACK_SIZE; i++) printf ("%d ", n[iw].atom_stack[i]);
printf ("];\n");
for (i=0; i<AX_3D_MAX_FILTER_PLANE; i++)
if (AX_V3NEZERO(AX_3D[iw].fp[i].dx))
printf("%s fp %d: dx = [%g %g %g], s = [%g %g %g]\n",
(n[iw].just_activated_fp==i) ? "*" : " ",
i, V3E(AX_3D[iw].fp[i].dx), V3E(n[iw].fp[i].s0));
printf("=============================================="
"=======================\n");
return(FALSE);
} /* end print_status() */
