>From 3efd6fc29c93cbc2d59c75916b2da837787cc3d7 Mon Sep 17 00:00:00 2001 From: Gerald Monard Date: Thu, 26 May 2016 23:31:36 +0200 Subject: [PATCH] fixes SANDERPBSAOBJS and LIBPBSAOBJS - pbsa.SANDER.o and parms.SANDER.o should not be compiled in SANDERPBSAOBJS - LIBPBSAOBJS: makedepend contains only dependencies for files using '#ifdef LIBPBSA' --- AmberTools/src/pbsa/Makefile | 36 +++++++------- AmberTools/src/pbsa/depend | 106 ++++++++--------------------------------- AmberTools/src/pbsa/makedepend | 18 ++++--- 3 files changed, 51 insertions(+), 109 deletions(-) diff --git a/AmberTools/src/pbsa/Makefile b/AmberTools/src/pbsa/Makefile index 01d70f2..a88a294 100644 --- a/AmberTools/src/pbsa/Makefile +++ b/AmberTools/src/pbsa/Makefile @@ -58,23 +58,25 @@ OBJ=\ aug_iccg.o fftw3.o parms.o memory_module.o rdpqr.o LIBPBSAOBJS= \ - dsvdc.o svdcmp.o svbksb.o pythag.o miniop.o transf.o curv.o GrToPr.o \ - phidev.o project.o interpX.LIBPBSA.o decomp.o \ - sa_driver.LIBPBSA.o density.LIBPBSA.o pb_nlsolver.o pb_lsolver.o \ - pb_force.LIBPBSA.o pb_p3m.LIBPBSA.o pb_fdfrc.LIBPBSA.o pb_crgview.LIBPBSA.o np_force.LIBPBSA.o \ - pb_bldsys.LIBPBSA.o pb_mpfrc.o pb_fddrv.o timer.o pbsa_lib.o \ - pb_direct.LIBPBSA.o pb_list.LIBPBSA.o pb_write.LIBPBSA.o pb_init.LIBPBSA.o \ - rgroup.o rfree.o memory_module.o gen_dx_file.LIBPBSA.o parms.LIBPBSA.o \ - interface.o pbsaapi.LIBPBSA.o myopen.o pb_read.LIBPBSA.o - -# in alphabetical order (GM/2016-05-26) -SANDERPBSAOBJS= curv.o density.o dsvdc.o gen_dx_file.o GrToPr.o \ - iimod.o interpX.SANDER.o memory_module.o miniop.o np_force.SANDER.o \ - parms.SANDER.o pb_bldsys.o pb_crgview.o pb_direct.o pb_fddrv.o \ - pb_fdfrc.SANDER.o pb_force.SANDER.o pb_init.SANDER.o pb_list.o pb_lsolver.o \ - pb_mpfrc.o pb_nlsolver.o pb_p3m.SANDER.o pb_read.SANDER.o pbsa.SANDER.o \ - pbsa_lib.o pb_write.SANDER.o phidev.o project.o pythag.o \ - sa_driver.SANDER.o svbksb.o svdcmp.o timer.SANDER.o transf.o + interpX.LIBPBSA.o parms.LIBPBSA.o pb_fdfrc.LIBPBSA.o pb_force.LIBPBSA.o pb_p3m.LIBPBSA.o \ + pb_read.LIBPBSA.o sa_driver.LIBPBSA.o \ + curv.o decomp.o density.o dsvdc.o gen_dx_file.o \ + GrToPr.o interface.o memory_module.o miniop.o myopen.o \ + np_force.o pb_bldsys.o pb_crgview.o pb_direct.o pb_fddrv.o \ + pb_init.o pb_list.o pb_lsolver.o pb_mpfrc.o pb_nlsolver.o \ + pbsaapi.o pbsa_lib.o pb_write.o phidev.o project.o \ + pythag.o rfree.o rgroup.o svbksb.o svdcmp.o \ + timer.o transf.o + +SANDERPBSAOBJS= \ + interpX.SANDER.o np_force.SANDER.o pb_fdfrc.SANDER.o pb_force.SANDER.o pb_init.SANDER.o \ + pb_p3m.SANDER.o pb_read.SANDER.o pb_write.SANDER.o sa_driver.SANDER.o timer.SANDER.o \ + curv.o density.o dsvdc.o gen_dx_file.o GrToPr.o \ + iimod.o memory_module.o miniop.o pb_bldsys.o pb_crgview.o \ + pb_direct.o pb_fddrv.o pb_list.o pb_lsolver.o pb_mpfrc.o \ + pb_nlsolver.o pbsa_lib.o phidev.o project.o pythag.o \ + svbksb.o svdcmp.o transf.o + install: install.$(INSTALLTYPE) diff --git a/AmberTools/src/pbsa/depend b/AmberTools/src/pbsa/depend index 9b55727..649ab4b 100644 --- a/AmberTools/src/pbsa/depend +++ b/AmberTools/src/pbsa/depend @@ -37,8 +37,6 @@ decomp.o: \ density.o: \ ../include/dprec.fh -density.LIBPBSA.o: \ - ../include/dprec.fh dsvdc.o: \ ../include/dprec.fh @@ -69,9 +67,6 @@ gen_dx_file.o: \ copyright.h\ ../include/dprec.fh -gen_dx_file.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh getcoor.o: \ copyright.h\ ../include/dprec.fh\ @@ -107,6 +102,10 @@ interpX.SANDER.o: \ ../include/dprec.fh\ iimod.o\ pb_constants.h +interpX.LIBPBSA.o: \ + ../include/dprec.fh\ + iimod.o\ + pb_constants.h irre31.o: \ ../include/dprec.fh\ iimod.o @@ -170,19 +169,6 @@ np_force.SANDER.o: \ box.h\ pb_constants.h\ flocntrl.h -np_force.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - pb_def.h\ - timer.h\ - pb_force.LIBPBSA.o\ - sa_driver.LIBPBSA.o\ - timer.o\ - ../include/md.h\ - pb_md.h\ - box.h\ - pb_constants.h\ - flocntrl.h parms.o: \ copyright.h\ ../include/dprec.fh\ @@ -222,17 +208,6 @@ pb_bldsys.o: \ pb_constants.h\ ../include/md.h -pb_bldsys.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - pb_def.h\ - timer.h\ - pb_force.LIBPBSA.o\ - density.LIBPBSA.o\ - timer.o\ - sa_driver.LIBPBSA.o\ - pb_constants.h\ - ../include/md.h pb_chkfrc.o: \ copyright.h\ ../include/dprec.fh\ @@ -251,13 +226,6 @@ pb_crgview.o: \ pb_force.o\ pb_constants.h -pb_crgview.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - pb_def.h\ - sa_driver.LIBPBSA.o\ - pb_force.LIBPBSA.o\ - pb_constants.h pb_direct.o: \ copyright.h\ ../include/dprec.fh\ @@ -267,14 +235,6 @@ pb_direct.o: \ pb_force.o\ decomp.o -pb_direct.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - pb_def.h\ - pb_constants.h\ - flocntrl.h\ - pb_force.LIBPBSA.o\ - decomp.o pb_fddrv.o: \ copyright.h\ ../include/dprec.fh\ @@ -421,17 +381,6 @@ pb_init.SANDER.o: \ parms.SANDER.o\ np_force.SANDER.o\ pb_md.h -pb_init.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - pb_def.h\ - pb_force.LIBPBSA.o\ - sa_driver.LIBPBSA.o\ - ../include/md.h\ - box.h\ - parms.LIBPBSA.o\ - np_force.LIBPBSA.o\ - pb_md.h pb_list.o: \ copyright.h\ ../include/dprec.fh\ @@ -441,14 +390,6 @@ pb_list.o: \ pb_constants.h\ extra.h -pb_list.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - pb_def.h\ - pb_force.LIBPBSA.o\ - sa_driver.LIBPBSA.o\ - pb_constants.h\ - extra.h pb_lsolver.o: \ copyright.h\ ../include/dprec.fh\ @@ -478,7 +419,7 @@ pb_p3m.SANDER.o: \ iimod.o pb_p3m.LIBPBSA.o: \ ../include/dprec.fh\ - density.LIBPBSA.o\ + density.o\ pb_constants.h\ iimod.o pb_read.o: \ @@ -521,7 +462,7 @@ pb_read.LIBPBSA.o: \ decomp.o\ pb_md.h\ pb_force.LIBPBSA.o\ - np_force.LIBPBSA.o\ + np_force.o\ sa_driver.LIBPBSA.o\ pb_def.h pb_write.o: \ @@ -547,17 +488,6 @@ pb_write.SANDER.o: \ sa_driver.SANDER.o\ pb_def.h\ pb_md.h -pb_write.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - files.h\ - ../include/md.h\ - decomp.o\ - extra.h\ - pb_force.LIBPBSA.o\ - sa_driver.LIBPBSA.o\ - pb_def.h\ - pb_md.h pbsa.o: \ copyright.h\ ../include/dprec.fh\ @@ -587,6 +517,20 @@ pbsa.SANDER.o: \ ../include/md.h\ pb_md.h\ timer.h +pbsa.LIBPBSA.o: \ + copyright.h\ + ../include/dprec.fh\ + files.h\ + extra.h\ + parallel.h\ + timer.o\ + decomp.o\ + memory_module.o\ + parms.LIBPBSA.o\ + box.h\ + ../include/md.h\ + pb_md.h\ + timer.h pbsa_lib.o: \ copyright.h @@ -601,16 +545,6 @@ pbsaapi.o: \ np_force.o\ decomp.o -pbsaapi.LIBPBSA.o: \ - copyright.h\ - ../include/dprec.fh\ - parms.LIBPBSA.o\ - ../include/md.h\ - pb_md.h\ - flocntrl.h\ - pb_force.LIBPBSA.o\ - np_force.LIBPBSA.o\ - decomp.o phidev.o: \ ../include/dprec.fh diff --git a/AmberTools/src/pbsa/makedepend b/AmberTools/src/pbsa/makedepend index 7cf6b9f..7288886 100755 --- a/AmberTools/src/pbsa/makedepend +++ b/AmberTools/src/pbsa/makedepend @@ -28,12 +28,18 @@ $SANDER{"interpX"} = $SANDER{"np_force"} = $SANDER{"parms"} = # $SANDER{"pb_init"} = $SANDER{"timer"} = $SANDER{"problem"} = # $SANDER{"gen_dx_file"} = $SANDER{"pb_p3m"} = $SANDER{"pb_fdfrc"} = # $SANDER{"pb_list"} = $SANDER{"pb_crgview"} = $SANDER{"parms"} = 1; -$LIBPBSA{"sa_driver"} = $LIBPBSA{"pb_force"} = $LIBPBSA{"np_force"} = - $LIBPBSA{"pb_p3m"} = $LIBPBSA{"pb_fdfrc"} = $LIBPBSA{"pb_direct"} = - $LIBPBSA{"pb_read"} = $LIBPBSA{"pb_write"} = $LIBPBSA{"pb_init"} = - $LIBPBSA{"pb_bldsys"} = $LIBPBSA{"gen_dx_file"} = $LIBPBSA{"pbsaapi"} = - $LIBPBSA{"pb_list"} = $LIBPBSA{"density"} = $LIBPBSA{"pb_crgview"} = - $LIBPBSA{"parms"} = 1; + +# from grep '#.*LIBPBSA' *.F90 +$LIBPBSA{"fftw3"} = $LIBPBSA{"interpX"} = $LIBPBSA{"parms"} = + $LIBPBSA{"pb_fdfrc"} = $LIBPBSA{"pb_force"} = $LIBPBSA{"pb_p3m"} = + $LIBPBSA{"pb_read"} = $LIBPBSA{"pbsa"} = $LIBPBSA{"sa_driver"} = 1; +# Commented out by Gerald Monard +#$LIBPBSA{"sa_driver"} = $LIBPBSA{"pb_force"} = $LIBPBSA{"np_force"} = +# $LIBPBSA{"pb_p3m"} = $LIBPBSA{"pb_fdfrc"} = $LIBPBSA{"pb_direct"} = +# $LIBPBSA{"pb_read"} = $LIBPBSA{"pb_write"} = $LIBPBSA{"pb_init"} = +# $LIBPBSA{"pb_bldsys"} = $LIBPBSA{"gen_dx_file"} = $LIBPBSA{"pbsaapi"} = +# $LIBPBSA{"pb_list"} = $LIBPBSA{"density"} = $LIBPBSA{"pb_crgview"} = +# $LIBPBSA{"parms"} = 1; # in order to get a mapping between module names and file names, we have # have to set up the following hash. -- 1.9.1