diff --git a/src/cluster/cluster.cpp b/src/cluster/cluster.cpp index 8bce3ec245fc4a8d5bccff2ec679d08340230df4..bfc084070f9a2256cd05ffec5936e1804354ebf0 100644 --- a/src/cluster/cluster.cpp +++ b/src/cluster/cluster.cpp @@ -905,6 +905,9 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf output->append_line(virtual_line); sprintf(virtual_line, " FSAS=%15.7lE%15.7lE\n\0", real(cid->c1->fsas[i]), imag(cid->c1->fsas[i])); output->append_line(virtual_line); + double alamb = 2.0 * 3.141592653589793 / cid->vk; + sprintf(virtual_line, "INSERTION: CS_SPHERE %15.7lE%15.7lE%15.7lE%15.7lE\n\0", alamb, cid->c1->sscs[i], cid->c1->sabs[i], cid->c1->sexs[i]); + output->append_line(virtual_line); csch = 2.0 * cid->vk * cid->sqsfi / cid->c1->gcsv[i]; s0 = cid->c1->fsas[i] * exri; qschu = imag(s0) * csch; @@ -1152,6 +1155,9 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf output->append_line(virtual_line); sprintf(virtual_line, " Fk=%15.7lE\n\0", fz); output->append_line(virtual_line); + double alamb = 2.0 * 3.141592653589793 / cid->vk; + sprintf(virtual_line, "INSERTION: CSM_CLUSTER %15.7lE%15.7lE%15.7lE%15.7lE\n\0", alamb, scasm, abssm, extsm); + output->append_line(virtual_line); } // ilr210 loop double rmbrif = (real(cid->c1ao->fsacm[0][0]) - real(cid->c1ao->fsacm[1][1])) / real(cid->c1ao->fsacm[0][0]); double rmdchr = (imag(cid->c1ao->fsacm[0][0]) - imag(cid->c1ao->fsacm[1][1])) / imag(cid->c1ao->fsacm[0][0]); @@ -1421,6 +1427,13 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf qschu, pschu, s0mag ); output->append_line(virtual_line); + double alamb = 2.0 * 3.141592653589793 / cid->vk; + if (ilr290 == 1) { + sprintf(virtual_line, "INSERTION: CS1_CLUSTER %9.2lf%9.2lf%9.2lf%9.2lf%9.2lf%13.5lf%13.5lf%13.5lf\n\0", alamb, th, ph, ths, phs, scasec, abssec, extsec); + } else if (ilr290 == 2) { + sprintf(virtual_line, "INSERTION: CS2_CLUSTER %9.2lf%9.2lf%9.2lf%9.2lf%9.2lf%13.5lf%13.5lf%13.5lf\n\0", alamb, th, ph, ths, phs, scasec, abssec, extsec); + } + output->append_line(virtual_line); bool goto190 = isam >= 0 && (jths > 1 || jphs > 1); if (!goto190) { cid->gapv[0] = cid->gap[0][ilr290 - 1]; diff --git a/src/scripts/pycompare.py b/src/scripts/pycompare.py index 193860f0b95245e47976bc1be916374d75e3837d..a5129deccf54c1071bd2c4d6f002defe18a9ffa4 100755 --- a/src/scripts/pycompare.py +++ b/src/scripts/pycompare.py @@ -115,6 +115,8 @@ def compare_files(config): print("INFO: using line-wise mode") print("INFO: counting result lines...") while (f_lines[0] != ''): + if (c_lines[0].startswith("INSERTION:")): + c_lines = [c_file.readline()] if (c_lines[0] != ''): line_count += 1 else: @@ -166,6 +168,8 @@ def compare_files(config): else: f_lines = [fortran_file.readline()] c_lines = [c_file.readline()] + if (c_lines[0].startswith("INSERTION:")): + c_lines = [c_file.readline()] num_read_lines += 1 # Start here the comparison loop if (len(f_lines) == len(c_lines)): @@ -429,7 +433,7 @@ def parse_arguments(): 'fortran_file_name': '', 'c_file_name': '', 'full_log': False, - 'linewise': False, + 'linewise': True, 'log_html': False, 'html_output': 'pycompare.html', 'warning_threshold': 0.005, @@ -475,7 +479,7 @@ def print_help(): print("--full Print all lines to log file (default prints only mismatches).") print("--help Print this help and exit.") print("--html[=OPT_OUTPUT_NAME] Enable logging to HTML file (default logs to \"pycompare.html\").") - print("--linewise Load only one line at a time. Useful to compare big files (false by default).") + print("--linewise Load only one line at a time. Useful to compare big files (True by default).") print("--quick Stop on first mismatch (default is to perform a full check).") print("--warn Set a fractional threshold for numeric warning (default = 0.005).") print(" ")