diff --git a/src/cluster/cluster.cpp b/src/cluster/cluster.cpp
index 17694a5068372b8921e94fdb75474fe232e730a1..67dda9a650ac30028f7dda443fd00fb0a1952665 100644
--- a/src/cluster/cluster.cpp
+++ b/src/cluster/cluster.cpp
@@ -528,7 +528,7 @@ void cluster(const string& config_file, const string& data_file, const string& o
ScattererConfiguration *sconf = new ScattererConfiguration(mpidata);
ClusterIterationData *cid = new ClusterIterationData(mpidata);
ScatteringAngles *p_scattering_angles = new ScatteringAngles(mpidata);
-
+
// Create this variable and initialise it with a default here, so that it is defined anyway, with or without OpenMP support enabled
int ompnumthreads = 1;
VirtualAsciiFile **p_outarray = NULL;
@@ -562,7 +562,7 @@ void cluster(const string& config_file, const string& data_file, const string& o
ClusterIterationData *cid_2 = NULL;
VirtualAsciiFile *p_output_2 = NULL;
VirtualBinaryFile *vtppoanp_2 = NULL;
- // fstream *tppoanp_2 = NULL;
+ // PLACEHOLDER
// for threads other than the 0, create distinct copies of all relevant data, while for thread 0 just define new references / pointers to the original ones
if (myompthread == 0) {
cid_2 = cid;
@@ -621,7 +621,7 @@ void cluster(const string& config_file, const string& data_file, const string& o
}
delete cid_2;
- }
+ } // close pragma omp parallel
delete p_scattering_angles;
delete sconf;
delete gconf;
@@ -636,8 +636,8 @@ void cluster(const string& config_file, const string& data_file, const string& o
}
}
- int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConfiguration *gconf, ScatteringAngles *sa, ClusterIterationData *cid, VirtualAsciiFile *output, const string& output_path, VirtualBinaryFile *vtppoanp)
- {
+int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConfiguration *gconf, ScatteringAngles *sa, ClusterIterationData *cid, VirtualAsciiFile *output, const string& output_path, VirtualBinaryFile *vtppoanp)
+{
int nxi = sconf->number_of_scales;
char virtual_line[256];
string message = "INFO: running scale iteration " + to_string(jxi488) + " of " + to_string(nxi) + ".\n";
diff --git a/src/scripts/pycompare.py b/src/scripts/pycompare.py
index a5129deccf54c1071bd2c4d6f002defe18a9ffa4..252000b327d5a7a9100a26979c428bff3265be49 100755
--- a/src/scripts/pycompare.py
+++ b/src/scripts/pycompare.py
@@ -170,16 +170,18 @@ def compare_files(config):
c_lines = [c_file.readline()]
if (c_lines[0].startswith("INSERTION:")):
c_lines = [c_file.readline()]
+ num_read_lines += 1
num_read_lines += 1
# Start here the comparison loop
if (len(f_lines) == len(c_lines)):
for li in range(len(f_lines)):
- line_result = compare_lines(f_lines[li], c_lines[li], config, li + 1, num_len, l_file)
+ line_result = compare_lines(f_lines[li], c_lines[li], config, num_read_lines, num_len, l_file)
mismatch_count['errors'] += line_result[0]
mismatch_count['warnings'] += line_result[1]
mismatch_count['noisy'] += line_result[2]
if (mismatch_count['errors'] > 0 and not config['check_all']):
- print("INFO: mismatch found at line %d"%(li + 1))
+ print("INFO: mismatch found at line %d"%(num_read_lines))
+ line_loop = False
break
else:
mismatch_count['errors'] = len(c_lines)
diff --git a/test_data/cluster/case_3/DEDFB_33 b/test_data/cluster/case_3/DEDFB_33
new file mode 100644
index 0000000000000000000000000000000000000000..560e72210438da23471c28ce9249e31e4346ff4c
--- /dev/null
+++ b/test_data/cluster/case_3/DEDFB_33
@@ -0,0 +1,176 @@
+ 4 0
+ 1.7689D00 3.0D8 1.000000D00 0 33 0 3
+ 400.0000000D-09
+ 401.0000000D-09
+ 402.0000000D-09
+ 403.0000000D-09
+ 404.0000000D-09
+ 405.0000000D-09
+ 406.0000000D-09
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+ 408.0000000D-09
+ 409.0000000D-09
+ 410.0000000D-09
+ 411.0000000D-09
+ 412.0000000D-09
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+ 414.0000000D-09
+ 415.0000000D-09
+ 416.0000000D-09
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+ 426.0000000D-09
+ 427.0000000D-09
+ 428.0000000D-09
+ 429.0000000D-09
+ 430.0000000D-09
+ 431.0000000D-09
+ 432.0000000D-09
+ 1 2 3 4
+ 1 200.000000D-09
+ 1.000000D00
+ 1 20.000000D-09
+ 1.000000D00
+ 1 30.000000D-09
+ 1.000000D00
+ 1 50.000000D-09
+ 1.000000D00
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6597000e+00 , 5.7409000e+00 )
+ ( -1.6597000e+00 , 5.7409000e+00 )
+ ( -1.6597000e+00 , 5.7409000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6636000e+00 , 5.7410000e+00 )
+ ( -1.6636000e+00 , 5.7410000e+00 )
+ ( -1.6636000e+00 , 5.7410000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6675000e+00 , 5.7407000e+00 )
+ ( -1.6675000e+00 , 5.7407000e+00 )
+ ( -1.6675000e+00 , 5.7407000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6712000e+00 , 5.7401000e+00 )
+ ( -1.6712000e+00 , 5.7401000e+00 )
+ ( -1.6712000e+00 , 5.7401000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6749000e+00 , 5.7391000e+00 )
+ ( -1.6749000e+00 , 5.7391000e+00 )
+ ( -1.6749000e+00 , 5.7391000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6785000e+00 , 5.7379000e+00 )
+ ( -1.6785000e+00 , 5.7379000e+00 )
+ ( -1.6785000e+00 , 5.7379000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6820000e+00 , 5.7362000e+00 )
+ ( -1.6820000e+00 , 5.7362000e+00 )
+ ( -1.6820000e+00 , 5.7362000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6853000e+00 , 5.7343000e+00 )
+ ( -1.6853000e+00 , 5.7343000e+00 )
+ ( -1.6853000e+00 , 5.7343000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6885000e+00 , 5.7322000e+00 )
+ ( -1.6885000e+00 , 5.7322000e+00 )
+ ( -1.6885000e+00 , 5.7322000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6915000e+00 , 5.7298000e+00 )
+ ( -1.6915000e+00 , 5.7298000e+00 )
+ ( -1.6915000e+00 , 5.7298000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6943000e+00 , 5.7272000e+00 )
+ ( -1.6943000e+00 , 5.7272000e+00 )
+ ( -1.6943000e+00 , 5.7272000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6970000e+00 , 5.7244000e+00 )
+ ( -1.6970000e+00 , 5.7244000e+00 )
+ ( -1.6970000e+00 , 5.7244000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6994000e+00 , 5.7214000e+00 )
+ ( -1.6994000e+00 , 5.7214000e+00 )
+ ( -1.6994000e+00 , 5.7214000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.7016000e+00 , 5.7183000e+00 )
+ ( -1.7016000e+00 , 5.7183000e+00 )
+ ( -1.7016000e+00 , 5.7183000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.7021000e+00 , 5.7170000e+00 )
+ ( -1.7021000e+00 , 5.7170000e+00 )
+ ( -1.7021000e+00 , 5.7170000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.7018000e+00 , 5.7161000e+00 )
+ ( -1.7018000e+00 , 5.7161000e+00 )
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+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.7013000e+00 , 5.7150000e+00 )
+ ( -1.7013000e+00 , 5.7150000e+00 )
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+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.7007000e+00 , 5.7137000e+00 )
+ ( -1.7007000e+00 , 5.7137000e+00 )
+ ( -1.7007000e+00 , 5.7137000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6999000e+00 , 5.7120000e+00 )
+ ( -1.6999000e+00 , 5.7120000e+00 )
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+ ( 2.2500000e+00 , 0.0000000e+00 )
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+ ( -1.6983000e+00 , 5.7075000e+00 )
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+ ( -1.6983000e+00 , 5.7075000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6974000e+00 , 5.7047000e+00 )
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+ ( 2.2500000e+00 , 0.0000000e+00 )
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+ ( -1.6965000e+00 , 5.7013000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6957000e+00 , 5.6974000e+00 )
+ ( -1.6957000e+00 , 5.6974000e+00 )
+ ( -1.6957000e+00 , 5.6974000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6948000e+00 , 5.6930000e+00 )
+ ( -1.6948000e+00 , 5.6930000e+00 )
+ ( -1.6948000e+00 , 5.6930000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6941000e+00 , 5.6881000e+00 )
+ ( -1.6941000e+00 , 5.6881000e+00 )
+ ( -1.6941000e+00 , 5.6881000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6934000e+00 , 5.6825000e+00 )
+ ( -1.6934000e+00 , 5.6825000e+00 )
+ ( -1.6934000e+00 , 5.6825000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6929000e+00 , 5.6763000e+00 )
+ ( -1.6929000e+00 , 5.6763000e+00 )
+ ( -1.6929000e+00 , 5.6763000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6925000e+00 , 5.6694000e+00 )
+ ( -1.6925000e+00 , 5.6694000e+00 )
+ ( -1.6925000e+00 , 5.6694000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6922000e+00 , 5.6619000e+00 )
+ ( -1.6922000e+00 , 5.6619000e+00 )
+ ( -1.6922000e+00 , 5.6619000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6922000e+00 , 5.6536000e+00 )
+ ( -1.6922000e+00 , 5.6536000e+00 )
+ ( -1.6922000e+00 , 5.6536000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6938000e+00 , 5.6428000e+00 )
+ ( -1.6938000e+00 , 5.6428000e+00 )
+ ( -1.6938000e+00 , 5.6428000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6973000e+00 , 5.6294000e+00 )
+ ( -1.6973000e+00 , 5.6294000e+00 )
+ ( -1.6973000e+00 , 5.6294000e+00 )
diff --git a/test_data/cluster/case_3/DEDFB_65 b/test_data/cluster/case_3/DEDFB_65
new file mode 100644
index 0000000000000000000000000000000000000000..7189ea57ffd4b97633c2b9c64f967b1da18bd884
--- /dev/null
+++ b/test_data/cluster/case_3/DEDFB_65
@@ -0,0 +1,336 @@
+ 4 0
+ 1.7689D00 3.0D8 1.000000D00 0 65 0 3
+ 400.0000000D-09
+ 401.0000000D-09
+ 402.0000000D-09
+ 403.0000000D-09
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+ ( 2.2500000e+00 , 0.0000000e+00 )
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+ ( 2.2500000e+00 , 0.0000000e+00 )
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+ ( 2.2500000e+00 , 0.0000000e+00 )
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+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6922000e+00 , 5.6536000e+00 )
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+ ( -1.6922000e+00 , 5.6536000e+00 )
+ ( 2.2500000e+00 , 0.0000000e+00 )
+ ( -1.6938000e+00 , 5.6428000e+00 )
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diff --git a/test_data/cluster/case_3/OCLU_33 b/test_data/cluster/case_3/OCLU_33
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diff --git a/test_data/cluster/case_3/OCLU_65 b/test_data/cluster/case_3/OCLU_65
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index 0000000000000000000000000000000000000000..8fee82f6820d1268d18f6b88ffc47c617ce51697
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