From 5a908648c2ff031dd2300a4250a151bad233f898 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 10 Mar 2016 05:51:24 +0100 Subject: [PATCH 1/1] revert DIMENSIONS corrected maxterm_sccor=6 error was in wham COMMON.SCCOR --- source/cluster/wham/src-M/DIMENSIONS | 2 +- source/cluster/wham/src/DIMENSIONS | 2 +- source/unres/src_MD-M/DIMENSIONS | 2 +- source/unres/src_MD/DIMENSIONS | 2 +- source/wham/src-M/DIMENSIONS | 2 +- source/wham/src/DIMENSIONS | 2 +- source/wham/src/include_unres/COMMON.SCCOR | 2 +- 7 files changed, 7 insertions(+), 7 deletions(-) diff --git a/source/cluster/wham/src-M/DIMENSIONS b/source/cluster/wham/src-M/DIMENSIONS index bee34bb..1bcdf79 100644 --- a/source/cluster/wham/src-M/DIMENSIONS +++ b/source/cluster/wham/src-M/DIMENSIONS @@ -36,7 +36,7 @@ C Max. number of types of dihedral angles & multiplicity of torsional barriers parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=20) + parameter (maxterm_sccor=6) C Max. number of residue types and parameters in expressions for C virtual-bond angle bending potentials integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3, diff --git a/source/cluster/wham/src/DIMENSIONS b/source/cluster/wham/src/DIMENSIONS index 6c98399..806387c 100644 --- a/source/cluster/wham/src/DIMENSIONS +++ b/source/cluster/wham/src/DIMENSIONS @@ -36,7 +36,7 @@ C Max. number of types of dihedral angles & multiplicity of torsional barriers parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=20) + parameter (maxterm_sccor=6) C Max. number of residue types and parameters in expressions for C virtual-bond angle bending potentials integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3, diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS index ce6b1a0..2b93b81 100644 --- a/source/unres/src_MD-M/DIMENSIONS +++ b/source/unres/src_MD-M/DIMENSIONS @@ -59,7 +59,7 @@ C virtual-bond angle bending potentials & mmaxtheterm=maxtheterm) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=20) + parameter (maxterm_sccor=6) C Max. number of lobes in SC distribution integer maxlob parameter (maxlob=4) diff --git a/source/unres/src_MD/DIMENSIONS b/source/unres/src_MD/DIMENSIONS index 5f4d81b..5151ff7 100644 --- a/source/unres/src_MD/DIMENSIONS +++ b/source/unres/src_MD/DIMENSIONS @@ -54,7 +54,7 @@ C virtual-bond angle bending potentials & mmaxtheterm=maxtheterm) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=20) + parameter (maxterm_sccor=6) C Max. number of lobes in SC distribution integer maxlob parameter (maxlob=4) diff --git a/source/wham/src-M/DIMENSIONS b/source/wham/src-M/DIMENSIONS index 7e9ba42..00fa77f 100644 --- a/source/wham/src-M/DIMENSIONS +++ b/source/wham/src-M/DIMENSIONS @@ -48,7 +48,7 @@ C and the number of terms in double torsionals parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=20) + parameter (maxterm_sccor=6) C Max. number of residue types and parameters in expressions for C virtual-bond angle bending potentials integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3, diff --git a/source/wham/src/DIMENSIONS b/source/wham/src/DIMENSIONS index aa1a6d0..281c414 100644 --- a/source/wham/src/DIMENSIONS +++ b/source/wham/src/DIMENSIONS @@ -45,7 +45,7 @@ C and the number of terms in double torsionals parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=20) + parameter (maxterm_sccor=6) C Max. number of residue types and parameters in expressions for C virtual-bond angle bending potentials integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3, diff --git a/source/wham/src/include_unres/COMMON.SCCOR b/source/wham/src/include_unres/COMMON.SCCOR index efe2f80..b9ec40d 100644 --- a/source/wham/src/include_unres/COMMON.SCCOR +++ b/source/wham/src/include_unres/COMMON.SCCOR @@ -6,7 +6,7 @@ cc Parameters of the SCCOR term integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor common /sccor/ v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp), & v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp), - & v0sccor(maxterm_sccor,-ntyp:ntyp), + & v0sccor(-ntyp:ntyp,-ntyp:ntyp), & vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), & vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), & vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), -- 1.7.9.5