From 74c636ad83e690652085c10f1d28c7ebb3617e08 Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Fri, 9 Aug 2013 15:54:58 +0200
Subject: [PATCH] set assign_torsions to true by default
setting it to false by default was creating too much downstream
trouble. the proper fix for not having to waste any CPU cycles
assigning torsions (which are barely ever looked at) would be to
have GetPhiTorsion/GetPsiTorsion/GetOmegaTorsion return temporary
Dihedral objects with the same interface than TorsionHandle.
These would be created on the fly.
---
modules/conop/pymod/export_heuristic.cc | 2 +-
modules/conop/pymod/export_rule_based.cc | 2 +-
modules/conop/src/processor.hh | 2 +-
3 files changed, 3 insertions(+), 3 deletions(-)
diff --git a/modules/conop/pymod/export_heuristic.cc b/modules/conop/pymod/export_heuristic.cc
index f25ca9814..66e5a894f 100644
--- a/modules/conop/pymod/export_heuristic.cc
+++ b/modules/conop/pymod/export_heuristic.cc
@@ -31,7 +31,7 @@ void export_heuristic() {
init<>())
.def(init<bool,bool,bool,bool,ConopAction>(
(arg("check_bond_feasibility")=false,
- arg("assign_torsions")=false,
+ arg("assign_torsions")=true,
arg("connect")=true,
arg("peptide_bonds")=true,
arg("zero_occ_treatment")=CONOP_WARN)))
diff --git a/modules/conop/pymod/export_rule_based.cc b/modules/conop/pymod/export_rule_based.cc
index 6fef009a0..053cfd75c 100644
--- a/modules/conop/pymod/export_rule_based.cc
+++ b/modules/conop/pymod/export_rule_based.cc
@@ -33,7 +33,7 @@ void export_rule_based() {
arg("unknown_res_treatment")=CONOP_WARN,
arg("unknown_atom_treatment")=CONOP_WARN,
arg("check_bond_feasibility")=false,
- arg("assign_torsions")=false,
+ arg("assign_torsions")=true,
arg("connect")=true,
arg("peptide_bonds")=true,
arg("zero_occ_treatment")=CONOP_WARN)))
diff --git a/modules/conop/src/processor.hh b/modules/conop/src/processor.hh
index 1283fd863..65d340ecc 100644
--- a/modules/conop/src/processor.hh
+++ b/modules/conop/src/processor.hh
@@ -70,7 +70,7 @@ public:
assign_torsions_(at), connect_(cn), connect_aa_(aa),
zero_occ_treatment_(zo) {}
Processor(): check_bond_feasibility_(false),
- assign_torsions_(false), connect_(true), connect_aa_(true),
+ assign_torsions_(true), connect_(true), connect_aa_(true),
zero_occ_treatment_(CONOP_SILENT) {}
void SetConnect(bool connect) {
connect_ = connect;
--
GitLab