Introduction of working dyn_ss and triss. Problems were due to different input format...

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 09244ec..eb9043d 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -819,8 +819,8 @@ C
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
               call dyn_ssbond_ene(i,j,evdwij)
               evdw=evdw+evdwij
-C              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
-C     &                        'evdw',i,j,evdwij,' ss'
+            write (iout,'(a6,2i5,0pf7.3,a3)')
+     &                        'evdw',i,j,evdwij,' ss'
 C triple bond artifac removal
              do k=j+1,iend(i,iint)
 C search over all next residues

diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F
index 0dd08c0..c890e09 100644 (file)
--- a/source/wham/src-M/initialize_p.F
+++ b/source/wham/src-M/initialize_p.F
@@ -184,6 +184,7 @@ C Initialize the bridge arrays
       do i=1,maxres
        ihpb(i)=0
        jhpb(i)=0
+        dyn_ss_mask(i)=.false.
       enddo
 C
 C Initialize timing.

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 9633858..d50cd03 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -60,9 +60,9 @@ c If reading not own parameters, skip assignment
       call reada(controlcard,"BTRISS",btriss,0.02D0)
       call reada(controlcard,"CTRISS",ctriss,1.0D0)
       dyn_ss=(index(controlcard,'DYN_SS').gt.0)
-      do i=1,maxres
-        dyn_ss_mask(i)=.false.
-      enddo
+C      do i=1,maxres
+C        dyn_ss_mask(i)=.false.
+C      enddo
       do i=1,maxres-1
         do j=i+1,maxres
           dyn_ssbond_ij(i,j)=1.0d300