From e9cdbc11bf64768b52afa5a84d8269dc040fe97b Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 16 Aug 2017 11:51:22 +0200
Subject: [PATCH] tiny optimization and making it possible to also determine
secondary structure of single residues
---
modules/mol/alg/src/sec_struct.cc | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/modules/mol/alg/src/sec_struct.cc b/modules/mol/alg/src/sec_struct.cc
index 1687726d0..0c1fd6465 100644
--- a/modules/mol/alg/src/sec_struct.cc
+++ b/modules/mol/alg/src/sec_struct.cc
@@ -455,7 +455,7 @@ String RawEstimateSS(const std::vector<geom::Vec3>& ca_positions,
const std::vector<int>& donor_for_two,
const std::vector<int>& connected_to_next) {
- if(size < 3){
+ if(size < 1){
throw ost::Error("Size of input is too small!in dssp calculation");
}
@@ -536,7 +536,7 @@ void PrepareSSData(const ost::mol::ResidueViewList& res_list,
if(res_list[res_indices[i]].GetChain() ==
res_list[res_indices[i+1]].GetChain() &&
- geom::Distance(c_positions[i], n_positions[i+1]) <= 2.5) {
+ geom::Length2(n_positions[i+1] - c_positions[i]) <= 6.25) {
connected_to_next.push_back(1);
}
else {
--
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