void write_pdb_from_mol(char *filename,Molecule * mol){
FILE *fpout;
int i ;
#ifdef MPI
if(!is_mpi_master()){
return ;
}
#endif
get_legal_atom_names();
if ((fpout = fopen(filename, "w")) == NULL){
perror("Cannot open file\n");
abort();
}
for (i = 0; i < mol->natoms; i++) {
fprintf(fpout,"ATOM %5d %.2s A 1 %8.3f%8.3f%8.3f\n",
i%99999,
&legal_atom_names[mol->atomic_number[i]-1],
mol->pos[i*3+0]*1e10,
mol->pos[i*3+1]*1e10,
mol->pos[i*3+2]*1e10);
}
fprintf(fpout, "END\n") ;
fclose(fpout);
}
void write_3D_array_to_vtk(float * F,int nx, int ny, int nz, char * filename){
FILE * f;
int i;
#ifdef MPI
if(!is_mpi_master()){
return;
}
#endif
f = fopen(filename,"w");
if(!f){
perror("Bad file in write_vtk!");
abort();
}
fprintf(f,"# vtk DataFile Version 2.0\n");
fprintf(f,"Generated by image_util write_vtk()\n");
fprintf(f,"ASCII\n");
fprintf(f,"DATASET STRUCTURED_POINTS\n");
fprintf(f,"DIMENSIONS %d %d %d\n",nx,ny,nz);
fprintf(f,"ORIGIN 0 0 0\n");
fprintf(f,"SPACING 1 1 1\n");
fprintf(f,"POINT_DATA %d\n",nx*ny*nz);
fprintf(f,"SCALARS intensity float 1\n");
fprintf(f,"LOOKUP_TABLE default\n");
fprintf(f,"%6e",F[0]);
for(i = 1;i<nx*ny*nz;i++){
fprintf(f," %e",F[i]);
}
fprintf(f,"\n");
fflush(f);
fclose(f);
}
void write_3D_array_as_structured_grid_to_vtk(float * F,CCD * det, float * HKL_list, int HKL_list_size, int n_patterns, char * filename){
FILE * f;
int i;
int size = HKL_list_size/n_patterns;
char buffer[1024];
#ifdef MPI
if(!is_mpi_master()){
return;
}
#endif
strcpy(buffer,filename);
f = fopen(buffer,"w");
if(!f){
perror("Bad file in write_vtk!");
abort();
}
fprintf(f,"# vtk DataFile Version 2.0\n");
fprintf(f,"Generated by image_util write_vtk()\n");
fprintf(f,"ASCII\n");
fprintf(f,"DATASET STRUCTURED_GRID\n");
fprintf(f,"DIMENSIONS %d %d %d\n",det->nx,det->ny,det->nz);
/* fprintf(f,"ORIGIN 0 0 0\n");
fprintf(f,"SPACING 1 1 1\n");*/
fprintf(f,"POINTS %d float\n\n",size);
for(i = 0;i<size;i++){
fprintf(f,"%6e\t%6e\t%6e\n",HKL_list[(i)*3],HKL_list[(i)*3+1],HKL_list[(i)*3+2]);
}
fprintf(f,"\nPOINT_DATA %d\n",size);
fprintf(f,"SCALARS intensity float\n");
fprintf(f,"LOOKUP_TABLE default\n");
fprintf(f,"%6e",F[0]);
for(i = 1;i<size;i++){
fprintf(f," %e",F[i]);
}
fprintf(f,"\n");
fflush(f);
fclose(f);
}
