From 7c04ab7e0fecc2ba76475b6565806e571962f628 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 19 Jan 2017 09:27:08 +0100
Subject: [PATCH] some corrections of FRM prefactors
---
sidechain/src/scwrl_rotamer_constructor.cc | 24 +++++++++++-----------
1 file changed, 12 insertions(+), 12 deletions(-)
diff --git a/sidechain/src/scwrl_rotamer_constructor.cc b/sidechain/src/scwrl_rotamer_constructor.cc
index fcb94ddc..1ef28876 100644
--- a/sidechain/src/scwrl_rotamer_constructor.cc
+++ b/sidechain/src/scwrl_rotamer_constructor.cc
@@ -237,8 +237,8 @@ SCWRLRotamerLookup::SCWRLRotamerLookup() {
AddFRMRotatingParticle(ARG, 2, 9);
AddFRMRotatingParticle(ARG, 2, 10);
AddFRMRule(ARG, promod3::loop::ARG_CD_INDEX, promod3::loop::ARG_NE_INDEX);
- AddFRMPrefactor(ARG, 3, -0.78);
- AddFRMPrefactor(ARG, 3, 0.78);
+ AddFRMPrefactor(ARG, 3, -0.73);
+ AddFRMPrefactor(ARG, 3, 0.73);
AddFRMFixParticle(ARG, 3, 0);
AddFRMFixParticle(ARG, 3, 1);
AddFRMFixParticle(ARG, 3, 2);
@@ -358,8 +358,8 @@ SCWRLRotamerLookup::SCWRLRotamerLookup() {
AddFRMRotatingParticle(GLN, 0, 4);
AddFRMRotatingParticle(GLN, 0, 5);
AddFRMRule(GLN, promod3::loop::BB_CB_INDEX, promod3::loop::GLN_CG_INDEX);
- AddFRMPrefactor(GLN, 1, -0.68);
- AddFRMPrefactor(GLN, 1, 0.68);
+ AddFRMPrefactor(GLN, 1, -0.53);
+ AddFRMPrefactor(GLN, 1, 0.53);
AddFRMFixParticle(GLN, 1, 0);
AddFRMRotatingParticle(GLN, 1, 1);
AddFRMRotatingParticle(GLN, 1, 2);
@@ -367,8 +367,8 @@ SCWRLRotamerLookup::SCWRLRotamerLookup() {
AddFRMRotatingParticle(GLN, 1, 4);
AddFRMRotatingParticle(GLN, 1, 5);
AddFRMRule(GLN, promod3::loop::GLN_CG_INDEX, promod3::loop::GLN_CD_INDEX);
- AddFRMPrefactor(GLN, 2, -1.88);
- AddFRMPrefactor(GLN, 2, 1.88);
+ AddFRMPrefactor(GLN, 2, -1.89);
+ AddFRMPrefactor(GLN, 2, 1.89);
AddFRMFixParticle(GLN, 2, 0);
AddFRMFixParticle(GLN, 2, 1);
AddFRMRotatingParticle(GLN, 2, 2);
@@ -413,8 +413,8 @@ SCWRLRotamerLookup::SCWRLRotamerLookup() {
AddFRMRotatingParticle(GLU, 1, 2);
AddFRMRotatingParticle(GLU, 1, 3);
AddFRMRule(GLU, promod3::loop::GLU_CG_INDEX, promod3::loop::GLU_CD_INDEX);
- AddFRMPrefactor(GLU, 2, -0.78);
- AddFRMPrefactor(GLU, 2, 0.78);
+ AddFRMPrefactor(GLU, 2, -0.76);
+ AddFRMPrefactor(GLU, 2, 0.76);
AddFRMFixParticle(GLU, 2, 0);
AddFRMFixParticle(GLU, 2, 1);
AddFRMRotatingParticle(GLU, 2, 2);
@@ -475,8 +475,8 @@ SCWRLRotamerLookup::SCWRLRotamerLookup() {
AddFRMRotatingParticle(LYS, 2, 5);
AddFRMRotatingParticle(LYS, 2, 6);
AddFRMRule(LYS, promod3::loop::LYS_CD_INDEX, promod3::loop::LYS_CE_INDEX);
- AddFRMPrefactor(LYS, 3, -1.48);
- AddFRMPrefactor(LYS, 3, 1.48);
+ AddFRMPrefactor(LYS, 3, -1.49);
+ AddFRMPrefactor(LYS, 3, 1.49);
AddFRMFixParticle(LYS, 3, 0);
AddFRMFixParticle(LYS, 3, 1);
AddFRMFixParticle(LYS, 3, 2);
@@ -755,8 +755,8 @@ SCWRLRotamerLookup::SCWRLRotamerLookup() {
AddInfo(VAL, CH3Particle, 0.0, "CG1", promod3::loop::VAL_CG1_INDEX, false);
AddInfo(VAL, CH3Particle, 0.0, "CG2", promod3::loop::VAL_CG2_INDEX, false);
AddFRMRule(VAL, promod3::loop::BB_CA_INDEX, promod3::loop::BB_CB_INDEX);
- AddFRMPrefactor(VAL, 0, -2.08);
- AddFRMPrefactor(VAL, 0, 2.08);
+ AddFRMPrefactor(VAL, 0, -2.09);
+ AddFRMPrefactor(VAL, 0, 2.09);
AddFRMRotatingParticle(VAL, 0, 0);
AddFRMRotatingParticle(VAL, 0, 1);
backbone_infos_[VAL].has_hydrogens = true;
--
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