From 5e1bc7276f25b1f6894ff2749358ccc8c1c998dc Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 19 Jun 2016 16:35:49 +0200 Subject: [PATCH] correction for idihconstr_end_homo, no differ in wham now --- source/cluster/wham/src-M/initialize_p.F | 2 +- source/cluster/wham/src/initialize_p.F | 2 +- source/unres/src_MD-M/initialize_p.F | 2 +- source/unres/src_MD/initialize_p.F | 2 +- source/wham/src-M/initialize_p.F | 2 +- source/wham/src/enecalc1.F | 2 ++ source/wham/src/initialize_p.F | 2 +- 7 files changed, 8 insertions(+), 6 deletions(-) diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F index 1c83869..7ba7226 100644 --- a/source/cluster/wham/src-M/initialize_p.F +++ b/source/cluster/wham/src-M/initialize_p.F @@ -635,7 +635,7 @@ c include 'COMMON.SETUP' link_start_homo=1 link_end_homo=lim_odl idihconstr_start_homo=nnt+3 - idihconstr_end_homo=lim_dih+3 + idihconstr_end_homo=lim_dih+nnt-1+3 write (iout,*) & ' lim_odl',lim_odl,' link_start=',link_start_homo, & ' link_end',link_end_homo,' lim_dih',lim_dih, diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F index e8eac93..27eb0ba 100644 --- a/source/cluster/wham/src/initialize_p.F +++ b/source/cluster/wham/src/initialize_p.F @@ -605,7 +605,7 @@ c include 'COMMON.SETUP' link_start_homo=1 link_end_homo=lim_odl idihconstr_start_homo=nnt+3 - idihconstr_end_homo=lim_dih+3 + idihconstr_end_homo=lim_dih+nnt-1+3 write (iout,*) & ' lim_odl',lim_odl,' link_start=',link_start_homo, & ' link_end',link_end_homo,' lim_dih',lim_dih, diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index 570600a..91a8b83 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -1503,7 +1503,7 @@ cd & " lim_dih",lim_dih link_start_homo=1 link_end_homo=lim_odl idihconstr_start_homo=nnt+3 - idihconstr_end_homo=lim_dih+3 + idihconstr_end_homo=lim_dih+nnt-1+3 write (iout,*) & ' lim_odl',lim_odl,' link_start=',link_start_homo, & ' link_end',link_end_homo,' lim_dih',lim_dih, diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F index 53a90bf..2b88edf 100644 --- a/source/unres/src_MD/initialize_p.F +++ b/source/unres/src_MD/initialize_p.F @@ -1431,7 +1431,7 @@ cd & " lim_dih",lim_dih link_start_homo=1 link_end_homo=lim_odl idihconstr_start_homo=nnt+3 - idihconstr_end_homo=lim_dih+3 + idihconstr_end_homo=lim_dih+nnt-1+3 write (iout,*) & ' lim_odl',lim_odl,' link_start=',link_start_homo, & ' link_end',link_end_homo,' lim_dih',lim_dih, diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F index 3f5f299..06e556e 100644 --- a/source/wham/src-M/initialize_p.F +++ b/source/wham/src-M/initialize_p.F @@ -647,7 +647,7 @@ c include 'COMMON.SETUP' link_start_homo=1 link_end_homo=lim_odl idihconstr_start_homo=nnt+3 - idihconstr_end_homo=lim_dih+3 + idihconstr_end_homo=lim_dih+nnt-1+3 write (iout,*) & ' lim_odl',lim_odl,' link_start=',link_start_homo, & ' link_end',link_end_homo,' lim_dih',lim_dih, diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F index 86caa26..615fe96 100644 --- a/source/wham/src/enecalc1.F +++ b/source/wham/src/enecalc1.F @@ -217,9 +217,11 @@ c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev) & " the value read in: ",energia(0),eini," point", & iii+1,indstart(me1)+iii," T", & 1.0d0/(1.987D-3*beta_h(ib,ipar)) +#define DEBUG #ifdef DEBUG call enerprint(energia(0),fT) #endif +#undef DEBUG #ifdef DEBUG write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0, & 1.0d0/(beta_h(ib,ipar)*1.987D-3), diff --git a/source/wham/src/initialize_p.F b/source/wham/src/initialize_p.F index 11bf4ab..8ca4c0b 100644 --- a/source/wham/src/initialize_p.F +++ b/source/wham/src/initialize_p.F @@ -611,7 +611,7 @@ c include 'COMMON.SETUP' link_start_homo=1 link_end_homo=lim_odl idihconstr_start_homo=nnt+3 - idihconstr_end_homo=lim_dih+3 + idihconstr_end_homo=lim_dih+nnt-1+3 write (iout,*) & ' lim_odl',lim_odl,' link_start=',link_start_homo, & ' link_end',link_end_homo,' lim_dih',lim_dih, -- 1.7.9.5