From f5720233ce81cc4fcaa35b46eb1efed56babdfcf Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 1 Jun 2017 14:15:04 +0200
Subject: [PATCH] Change default value when no parametrization is found for
relative solvent accessibility
-99.9 is the NACCESS behaviour
---
modules/mol/alg/src/accessibility.cc | 7 ++++---
1 file changed, 4 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/src/accessibility.cc b/modules/mol/alg/src/accessibility.cc
index 8867a2fad..4e6cc9c6d 100644
--- a/modules/mol/alg/src/accessibility.cc
+++ b/modules/mol/alg/src/accessibility.cc
@@ -635,9 +635,10 @@ Real SetAccessibilityProps(ost::mol::EntityView& ent,
rname = res_list[idx].GetName();
Real tot_acc =
ost::mol::alg::AccessibilityParam::GetInstance().GetResidueAccessibility(rname);
- if(tot_acc == 0.0) {
+ if(tot_acc == Real(-1.0)) {
// no accessibility found...
- res_list[idx].SetFloatProp(asa_rel, 0.0);
+ // let's mimic NACCESS behaviour
+ res_list[idx].SetFloatProp(asa_rel, Real(-99.9));
}
else {
// the fraction gets multiplied by 100 (Thats how NACCESS does it...)
@@ -1197,7 +1198,7 @@ Real AccessibilityParam::GetVdWRadius(const String& rname, const String& aname,
Real AccessibilityParam::GetResidueAccessibility(const String& rname) const{
std::map<String, Real>::const_iterator it = accessibilities_.find(rname);
if(it != accessibilities_.end()) return it->second;
- else return 0.0;
+ else return Real(-1.0);
}
--
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