From 9243b6a77b71cb229ce3a0ff14bf93d601858027 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Fri, 10 Aug 2018 11:00:14 +0200
Subject: [PATCH] SCHWED-3473: revert some changes in filter_clashes
---
modules/mol/alg/src/filter_clashes.cc | 28 +++++++++++++--------------
1 file changed, 14 insertions(+), 14 deletions(-)
diff --git a/modules/mol/alg/src/filter_clashes.cc b/modules/mol/alg/src/filter_clashes.cc
index 2f2c68b92..18ffc17ba 100644
--- a/modules/mol/alg/src/filter_clashes.cc
+++ b/modules/mol/alg/src/filter_clashes.cc
@@ -207,7 +207,7 @@ StereoChemicalParams FillStereoChemicalParams(const String& header, std::vector<
bool found=false;
std::vector<String>::const_iterator line_iter=stereo_chemical_props_file.begin();
while (line_iter!=stereo_chemical_props_file.end()) {
- if ((*line_iter).length()!=0 && (*line_iter).length()!=1) {
+ if ((*line_iter).length() > 1) {
StringRef line_string_ref(line_iter->data(),(*line_iter).length());
std::vector<StringRef> line_str_vec = line_string_ref.split();
if (line_str_vec[0].str()==header) {
@@ -220,7 +220,7 @@ StereoChemicalParams FillStereoChemicalParams(const String& header, std::vector<
if (second_line_str_vec.size()!=4) {
std::cout << "The number of elements in one of the lines is wrong" << std::endl;
return StereoChemicalParams();
- }
+ }
StringRef item = second_line_str_vec[0];
String res = second_line_str_vec[1].str();
std::pair<bool,float> parse_value = second_line_str_vec[2].to_float();
@@ -231,13 +231,13 @@ StereoChemicalParams FillStereoChemicalParams(const String& header, std::vector<
} else {
std::cout << "One of the values in the third column is not a number" << std::endl;
return StereoChemicalParams();
- };
+ }
if (parse_stddev.first==true) {
stddev=static_cast<Real>(parse_stddev.second);
} else {
std::cout << "One of the values in the fourth column is not a number" << std::endl;
return StereoChemicalParams();
- };
+ }
std::vector<StringRef> split_item = item.split('-');
String rearranged_item;
if (split_item.size() == 2) {
@@ -264,10 +264,10 @@ StereoChemicalParams FillStereoChemicalParams(const String& header, std::vector<
} else {
std::cout << "One of the strings describing the parameter has the wrong format" << std::endl;
return StereoChemicalParams();
- }
+ }
table.SetParam(rearranged_item,res,value,stddev);
- line_iter++;
- }
+ }
+ line_iter++;
}
}
}
@@ -293,7 +293,7 @@ ClashingDistances FillClashingDistances(std::vector<String>& stereo_chemical_pro
bool found=false;
std::vector<String>::const_iterator line_iter=stereo_chemical_props_file.begin();
while (line_iter!=stereo_chemical_props_file.end()) {
- if ((*line_iter).length()!=0 && (*line_iter).length()!=1) {
+ if ((*line_iter).length() > 1) {
StringRef line_string_ref(line_iter->data(),(*line_iter).length());
std::vector<StringRef> line_str_vec = line_string_ref.split();
if (line_str_vec[0].str()=="Non-bonded") {
@@ -306,7 +306,7 @@ ClashingDistances FillClashingDistances(std::vector<String>& stereo_chemical_pro
if (second_line_str_vec.size()!=3) {
std::cout << "The number of elements in one of the lines is wrong" << std::endl;
return ClashingDistances();
- }
+ }
String item = second_line_str_vec[0].str();
std::pair<bool,float> parse_value = second_line_str_vec[1].to_float();
@@ -317,7 +317,7 @@ ClashingDistances FillClashingDistances(std::vector<String>& stereo_chemical_pro
} else {
std::cout << "One of the distance values is not a number" << std::endl;
return ClashingDistances();
- };
+ }
if (parse_stddev.first==true) {
stddev=static_cast<Real>(parse_stddev.second);
} else {
@@ -329,16 +329,16 @@ ClashingDistances FillClashingDistances(std::vector<String>& stereo_chemical_pro
if (itemsr.size() != 3) {
std::cout << "One of the strings describing the interacting atoms has the wrong format" << std::endl;
return ClashingDistances();
- }
+ }
String ele1=eles[0].str();
String ele2=eles[1].str();
if (ele2 < ele1) {
table.SetClashingDistance(ele2,ele1,value,stddev);
} else {
table.SetClashingDistance(ele1,ele2,value,stddev);
- }
- line_iter++;
- }
+ }
+ }
+ line_iter++;
}
}
}
--
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