Merge pull request #1731 from willend/main

Fixes for #1728

mcstas-comps/samples/PowderN.comp

@@ -315,23 +315,23 @@ struct line_info_struct
  ret = system(cmd);
  if (ret != -1 && ret != 127) found = 1;
  }
+ if (!found) {
+ // try with cif2hkl command from the system PATH
+ snprintf(cmd, 1024, "%s -o %s %s %s",
+ "cif2hkl", OUTFILE, options, infile);
+ ret = system(cmd);
+ if (ret != -1 && ret != 127) found = 1;
+ }
  if (!found) {
+ // As a last resort, attempt with cif2hkl from $MCSTAS/bin
  snprintf(cmd, 1024, "%s%c%s%c%s -o %s %s %s",
  getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCSTAS,
  MC_PATHSEP_C, "bin", MC_PATHSEP_C, "cif2hkl",
  OUTFILE, options, infile);
  ret = system(cmd);
- if (ret != -1 && ret != 127) found = 1;
  }
  // ret = -1: child process could not be created
- // ret = 127: shell could not be executed in the child process
- if (!found) {
- // try with any cif2hkl command from the system
- snprintf(cmd, 1024, "%s -o %s %s %s",
- "cif2hkl", OUTFILE, options, infile);
- ret = system(cmd);
- }
-
+ // ret = 127: shell could not be executed in the child process 
  if (ret == -1 || ret == 127) {
  free(OUTFILE);
  return(NULL);

mcstas-comps/samples/Single_crystal.comp

@@ -421,22 +421,22 @@ double tau; /* Length of (tau_x, tau_y, tau_z) */
  if (ret != -1 && ret != 127) found = 1;
  }
  if (!found) {
+ // try with cif2hkl command from the system PATH
+ snprintf(cmd, 1024, "%s -o %s %s %s",
+ "cif2hkl", OUTFILE, options, infile);
+ ret = system(cmd);
+ if (ret != -1 && ret != 127) found = 1;
+ }
+ if (!found) {
+ // As a last resort, attempt with cif2hkl from $MCSTAS/bin
  snprintf(cmd, 1024, "%s%c%s%c%s -o %s %s %s",
  getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCSTAS,
  MC_PATHSEP_C, "bin", MC_PATHSEP_C, "cif2hkl",
  OUTFILE, options, infile);
  ret = system(cmd);
- if (ret != -1 && ret != 127) found = 1;
  }
  // ret = -1: child process could not be created
- // ret = 127: shell could not be executed in the child process
- if (!found) {
- // try with any cif2hkl command from the system
- snprintf(cmd, 1024, "%s -o %s %s %s",
- "cif2hkl", OUTFILE, options, infile);
- ret = system(cmd);
- }
-
+ // ret = 127: shell could not be executed in the child process 
  if (ret == -1 || ret == 127) {
  free(OUTFILE);
  return(NULL);

mcxtrace-comps/samples/PowderN.comp

@@ -139,7 +139,7 @@
 *
 * Optional parameters:
 * d_phi: [deg] Angle corresponding to the vertical angular range to focus to, e.g. detector height. 0 for no focusing.
-* focus_flip: [1]  Controls the sense of d_phi. If 0 d_phi is measured against the xz-plane. If !=0 d_phi is measured against zy-plane.
+* focus_flip:  [1] Controls the sense of d_phi. If 0 d_phi is measured against the xz-plane. If !=0 d_phi is measured against zy-plane.
 * tth_sign: [1] Sign of the scattering angle. If 0, the sign is chosen randomly (left and right).
 * pack: [1] Packing factor
 * delta_d_d: [AA] Global relative Delta_d/d spreading when the 'w' column is not available. Use 0 if ideal.
@@ -194,7 +194,7 @@ SETTING PARAMETERS (
  vector format={0,0,0,0,0,0,0,0}, vector mat_format={0,0,0,0,0},
  radius=0, yheight=0, xwidth=0, zdepth=0, thickness=0,
  pack=1, Vc=0, delta_d_d=0, p_inc=0.1, p_transmit=0.1,
- DW=0, nb_atoms=1, d_phi=0, , tth_sign=0, p_interact=0,
+ DW=0, nb_atoms=1, d_phi=0, tth_sign=0, p_interact=0,
  concentric=0, density=0, weight=0, barns=1, focus_flip=0)
 OUTPUT PARAMETERS ()
 /* X-ray parameters: (x,y,z,kx,ky,kz,phi,t,Ex,Ey,Ez,p) */
@@ -320,24 +320,27 @@ SHARE
  if (ret != -1 && ret != 127) found = 1;
  }
  if (!found) {
+ // try with cif2hkl command from the system PATH
+ snprintf(cmd, 1024, "%s -o %s %s %s",
+ "cif2hkl", OUTFILE, options, infile);
+ ret = system(cmd);
+ if (ret != -1 && ret != 127) found = 1;
+ }
+ if (!found) {
+ // As a last resort, attempt with cif2hkl from $MCXTRACE/bin
  snprintf(cmd, 1024, "%s%c%s%c%s -o %s %s %s",
- getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCSTAS,
+ getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCXTRACE,
  MC_PATHSEP_C, "bin", MC_PATHSEP_C, "cif2hkl",
  OUTFILE, options, infile);
  ret = system(cmd);
- if (ret != -1 && ret != 127) found = 1;
  }
  // ret = -1: child process could not be created
- // ret = 127: shell could not be executed in the child process
- if (!found) {
- // try with any cif2hkl command from the system
- snprintf(cmd, 1024, "%s -o %s %s %s",
- "cif2hkl", OUTFILE, options, infile);
- ret = system(cmd);
+ // ret = 127: shell could not be executed in the child process 
+ if (ret == -1 || ret == 127) {
+ free(OUTFILE);
+ return(NULL);
  }
 
- if (ret == -1 || ret == 127) return(NULL);
-
  // test if the result file has been created
  FILE *file = Open_File(OUTFILE,"r", NULL);
  if (!file) return(NULL); 
@@ -602,7 +605,7 @@ int calc_xsect(double k, double *q, double *my_s_k2, int count, double *sum,
  #endif
 
  for(line=line0; line<count; line++) {
- if (q[line] <= 2*k*sinth) { /* q < 2*kf: restrict structural range */
+ if (q[line] <= 2*k) { /* q < 2*kf: restrict structural range */
  *sum += my_s_k2[line];
  if (Nq < line+1) Nq=line+1; /* determine maximum line index which can scatter */
  } else break;

mcxtrace-comps/samples/Single_crystal.comp

@@ -435,24 +435,27 @@ SHARE
  if (ret != -1 && ret != 127) found = 1;
  }
  if (!found) {
+ // try with cif2hkl command from the system PATH
+ snprintf(cmd, 1024, "%s -o %s %s %s",
+ "cif2hkl", OUTFILE, options, infile);
+ ret = system(cmd);
+ if (ret != -1 && ret != 127) found = 1;
+ }
+ if (!found) {
+ // As a last resort, attempt with cif2hkl from $MCXTRACE/bin
  snprintf(cmd, 1024, "%s%c%s%c%s -o %s %s %s",
- getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCSTAS,
+ getenv(FLAVOR_UPPER) ? getenv(FLAVOR_UPPER) : MCXTRACE,
  MC_PATHSEP_C, "bin", MC_PATHSEP_C, "cif2hkl",
  OUTFILE, options, infile);
  ret = system(cmd);
- if (ret != -1 && ret != 127) found = 1;
  }
  // ret = -1: child process could not be created
- // ret = 127: shell could not be executed in the child process
- if (!found) {
- // try with any cif2hkl command from the system
- snprintf(cmd, 1024, "%s -o %s %s %s",
- "cif2hkl", OUTFILE, options, infile);
- ret = system(cmd);
+ // ret = 127: shell could not be executed in the child process 
+ if (ret == -1 || ret == 127) {
+ free(OUTFILE);
+ return(NULL);
  }
 
- if (ret == -1 || ret == 127) return(NULL);
-
  // test if the result file has been created
  FILE *file = Open_File(OUTFILE,"r", NULL);
  if (!file) return(NULL);