X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2Fshift.F;fp=source%2Funres%2Fsrc_MD-M-newcorr%2Fshift.F;h=6eb9b3f610a2ef5352b4bf5a596414d586e3dfff;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/unres/src_MD-M-newcorr/shift.F b/source/unres/src_MD-M-newcorr/shift.F
new file mode 100644
index 0000000..6eb9b3f
--- /dev/null
+++ b/source/unres/src_MD-M-newcorr/shift.F
@@ -0,0 +1,105 @@
+c---------------------------------
+      subroutine csa_read
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.CSA'
+      include 'COMMON.BANK'
+      include 'COMMON.IOUNITS'
+
+      open(icsa_in,file=csa_in,status="old",err=100)
+       read(icsa_in,*) nconf
+       read(icsa_in,*) jstart,jend
+       read(icsa_in,*) nstmax
+       read(icsa_in,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
+       read(icsa_in,*) nran0,nran1,irr
+       read(icsa_in,*) nseed
+       read(icsa_in,*) ntotal,cut1,cut2
+       read(icsa_in,*) estop
+       read(icsa_in,*) icmax,irestart
+       read(icsa_in,*) ntbankm,dele,difcut
+       read(icsa_in,*) iref,rmscut,pnccut
+       read(icsa_in,*) ndiff
+      close(icsa_in)
+
+      return
+
+ 100  continue
+      return
+      end
+c---------------------------------
+      subroutine initial_write
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.CSA'
+      include 'COMMON.BANK'
+      include 'COMMON.IOUNITS'
+
+      open(icsa_seed,file=csa_seed,status="unknown")
+       write(icsa_seed,*) "seed"
+      close(31)
+#if defined(AIX) || defined(PGI)
+       open(icsa_history,file=csa_history,status="unknown",
+     &  position="append")
+#else
+       open(icsa_history,file=csa_history,status="unknown",
+     &  access="append")
+#endif
+       write(icsa_history,*) nconf
+       write(icsa_history,*) jstart,jend
+       write(icsa_history,*) nstmax
+       write(icsa_history,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
+       write(icsa_history,*) nran0,nran1,irr
+       write(icsa_history,*) nseed
+       write(icsa_history,*) ntotal,cut1,cut2
+       write(icsa_history,*) estop
+       write(icsa_history,*) icmax,irestart
+       write(icsa_history,*) ntbankm,dele,difcut
+       write(icsa_history,*) iref,rmscut,pnccut
+       write(icsa_history,*) ndiff
+
+       write(icsa_history,*)
+      close(icsa_history)
+
+      open(icsa_bank1,file=csa_bank1,status="unknown")
+       write(icsa_bank1,*) 0
+      close(icsa_bank1)
+
+      return
+      end
+c---------------------------------
+      subroutine restart_write
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.CSA'
+      include 'COMMON.BANK'
+
+#if defined(AIX) || defined(PGI)
+       open(icsa_history,file=csa_history,position="append")
+#else
+       open(icsa_history,file=csa_history,access="append")
+#endif
+       write(icsa_history,*)
+       write(icsa_history,*) "This is restart"
+       write(icsa_history,*)
+       write(icsa_history,*) nconf
+       write(icsa_history,*) jstart,jend
+       write(icsa_history,*) nstmax
+       write(icsa_history,*) n1,n2,n3,n4,n5,n6,n7,n8,is1,is2
+       write(icsa_history,*) nran0,nran1,irr
+       write(icsa_history,*) nseed
+       write(icsa_history,*) ntotal,cut1,cut2
+       write(icsa_history,*) estop
+       write(icsa_history,*) icmax,irestart
+       write(icsa_history,*) ntbankm,dele,difcut
+       write(icsa_history,*) iref,rmscut,pnccut
+       write(icsa_history,*) ndiff
+       write(icsa_history,*)
+       write(icsa_history,*) "irestart is: ", irestart
+
+       write(icsa_history,*)
+      close(icsa_history)
+
+      return
+      end
+c---------------------------------