From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 22 Mar 2020 20:10:45 +0000 (+0100)
Subject: ctest rm n_ene
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=0ea7c642634cc4072d680200667850960ea0c820

ctest rm n_ene
---

diff --git a/ctest/1L2Y_clust.inp b/ctest/1L2Y_clust.inp
index 3c3e198..0dafcd7 100644
--- a/ctest/1L2Y_clust.inp
+++ b/ctest/1L2Y_clust.inp
@@ -1,5 +1,5 @@
 1L2Y clustering
-nres=22 n_ene=18 ncut=0 cutoff=-58.0   pdbref rescale=2 PRINT_CART PDBOUT=1    &
+nres=22          ncut=0 cutoff=-58.0   pdbref rescale=2 PRINT_CART PDBOUT=1    &
 iopt=1 temper=280 one_letter
 WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
diff --git a/ctest/1L2Y_wham.inp b/ctest/1L2Y_wham.inp
index 96c2309..5b763e8 100644
--- a/ctest/1L2Y_wham.inp
+++ b/ctest/1L2Y_wham.inp
@@ -1,4 +1,4 @@
-SEED=-3059743 n_ene=19 isampl=1  nparmset=1 nq=1 einicheck=1                   &
+SEED=-3059743          isampl=1  nparmset=1 nq=1 einicheck=1                   &
 rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
 nres=22 one_letter
 XNLYIQWLKDGGPSSGRPPPSX
diff --git a/ctest/dfa/dfa_clust.inp b/ctest/dfa/dfa_clust.inp
index 09206df..00808e5 100644
--- a/ctest/dfa/dfa_clust.inp
+++ b/ctest/dfa/dfa_clust.inp
@@ -1,5 +1,5 @@
 clustering
-nres=77  n_ene=18 ncut=0                pdbref rescale=2 PRINT_CART PDBOUT=1   &
+nres=77           ncut=0                pdbref rescale=2 PRINT_CART PDBOUT=1   &
 iopt=1 temper=280 one_letter CONSTR_HOMOL=8
 WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954              &
 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
diff --git a/ctest/dfa_newcorr/dfa_clust.inp b/ctest/dfa_newcorr/dfa_clust.inp
index 81536ad..dd173b1 100644
--- a/ctest/dfa_newcorr/dfa_clust.inp
+++ b/ctest/dfa_newcorr/dfa_clust.inp
@@ -1,5 +1,5 @@
 clustering
-nres=77  n_ene=18 ncut=0                pdbref rescale=2 PRINT_CART PDBOUT=1   &
+nres=77           ncut=0                pdbref rescale=2 PRINT_CART PDBOUT=1   &
 iopt=1 temper=280 one_letter CONSTR_HOMOL=8 tormode=2
 WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
 WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
diff --git a/ctest/dock_newcorr/wham.inp b/ctest/dock_newcorr/wham.inp
index 0369f4d..ecb3575 100644
--- a/ctest/dock_newcorr/wham.inp
+++ b/ctest/dock_newcorr/wham.inp
@@ -1,6 +1,6 @@
  isampl=1                                                                      &
 SEED=-77763650 einicheck=1 rescale=2 delta=0.02 cxfile classify                &
- n_ene=19 CONSTR_HOMOL=8 tormode=2                                             &
+          CONSTR_HOMOL=8 tormode=2                                             &
 BOXX=78.90 BOXY=78.90 BOXZ=78.90
 nres=49 one_letter
 GVVDSCCRNSCSFSTLRAYCDSXXNSLRACGPALMDMLRVACPNGFNSX
diff --git a/ctest/newcorr/1L2Y_clust.inp b/ctest/newcorr/1L2Y_clust.inp
index f7a47ba..cb48b9d 100644
--- a/ctest/newcorr/1L2Y_clust.inp
+++ b/ctest/newcorr/1L2Y_clust.inp
@@ -1,5 +1,5 @@
 1L2Y clustering
-nres=22 n_ene=18 ncut=0 cutoff=-58.0   pdbref rescale=2 PRINT_CART PDBOUT=1    &
+nres=22          ncut=0 cutoff=-58.0   pdbref rescale=2 PRINT_CART PDBOUT=1    &
 iopt=1 temper=280 one_letter tormode=2
 WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730              &
 WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000       &
diff --git a/ctest/newcorr/1L2Y_wham.inp b/ctest/newcorr/1L2Y_wham.inp
index e339e34..2a4b0ae 100644
--- a/ctest/newcorr/1L2Y_wham.inp
+++ b/ctest/newcorr/1L2Y_wham.inp
@@ -1,4 +1,4 @@
-SEED=-3059743 n_ene=19 isampl=1  nparmset=1 nq=1 einicheck=1 tormode=2         &
+SEED=-3059743          isampl=1  nparmset=1 nq=1 einicheck=1 tormode=2         &
 rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
 nres=22 one_letter
 XNLYIQWLKDGGPSSGRPPPSX