From 3ed47a34774ae9239469b9ff9e70e771f9c8b20b Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Fri, 23 Nov 2012 12:57:40 +0100 Subject: [PATCH] zmiany w cmake i poprawka w pramreadzie --- source/unres/src_MD/CMakeLists.txt | 2 +- source/unres/src_MD/energy_p_new_barrier.F | 5 +++-- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 72f7da3..d9139bb 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -182,7 +182,7 @@ if(UNRES_MD_FF STREQUAL "GAB" ) #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index c0ceab6..ba31354 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -5320,7 +5320,8 @@ c do j = 1,3 xx = xx + x_prime(j)*dc_norm(j,i+nres) yy = yy + y_prime(j)*dc_norm(j,i+nres) - zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres) + zz = zz + dsign(1.0,dfloat(itype(i))) + & *z_prime(j)*dc_norm(j,i+nres) enddo xxtab(i)=xx @@ -5338,7 +5339,7 @@ c write (2,*) "xx",xx," yy",yy," zz",zz Cc diagnostics - remove later xx1 = dcos(alph(2)) yy1 = dsin(alph(2))*dcos(omeg(2)) - zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2)) + zz1 = -dsign(1.0, dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2)) write(2,'(3f8.1,3f9.3,1x,3f9.3)') & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz, & xx1,yy1,zz1 -- 1.7.9.5