diff --git a/modules/mol/alg/src/accessibility.cc b/modules/mol/alg/src/accessibility.cc index 8867a2fad429e58a7e8a1ed686d23f9fe09c223d..4e6cc9c6d2761d9310dcfd8265e192b0ef586f9d 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); }