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make cp src-HCD-5D
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
rattle.F
diff --git
a/source/unres/src-HCD-5D/rattle.F
b/source/unres/src-HCD-5D/rattle.F
index
5a8ed0c
..
b044396
100644
(file)
--- a/
source/unres/src-HCD-5D/rattle.F
+++ b/
source/unres/src-HCD-5D/rattle.F
@@
-1,23
+1,32
@@
subroutine rattle1
c RATTLE algorithm for velocity Verlet - step 1, UNRES
c AL 9/24/04
subroutine rattle1
c RATTLE algorithm for velocity Verlet - step 1, UNRES
c AL 9/24/04
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
#ifdef RATTLE
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
#ifdef RATTLE
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
+#ifdef FIVEDIAG
+ include 'COMMON.LAGRANGE.5diag'
+#else
+ include 'COMMON.LAGRANGE'
+#endif
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
include 'COMMON.LANGEVIN.lang0'
#endif
include 'COMMON.LANGEVIN.lang0'
#endif
+#endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
include 'COMMON.LOCAL'
include 'COMMON.INTERACT'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
include 'COMMON.LOCAL'
include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
include 'COMMON.TIME1'
double precision gginv(maxres2,maxres2),
include 'COMMON.NAMES'
include 'COMMON.TIME1'
double precision gginv(maxres2,maxres2),
@@
-275,17
+284,27
@@
c------------------------------------------------------------------------------
subroutine rattle2
c RATTLE algorithm for velocity Verlet - step 2, UNRES
c AL 9/24/04
subroutine rattle2
c RATTLE algorithm for velocity Verlet - step 2, UNRES
c AL 9/24/04
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
#ifdef RATTLE
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
#ifdef RATTLE
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
+#ifdef FIVEDIAG
+ include 'COMMON.LAGRANGE.5diag'
+#else
+ include 'COMMON.LAGRANGE'
+#endif
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
include 'COMMON.LANGEVIN.lang0'
#endif
include 'COMMON.LANGEVIN.lang0'
#endif
+#endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
@@
-458,11
+477,20
@@
c AL 9/24/04
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
+#ifdef FIVEDIAG
+ include 'COMMON.LAGRANGE.5diag'
+#else
+ include 'COMMON.LAGRANGE'
+#endif
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
include 'COMMON.LANGEVIN.lang0'
#endif
include 'COMMON.LANGEVIN.lang0'
#endif
+#endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'