diff -Naur pdb2pqr-1.4.0/configure.ac pdb2pqr-1.4.0.new/configure.ac --- pdb2pqr-1.4.0/configure.ac 2009-04-02 10:53:56.000000000 -0400 +++ pdb2pqr-1.4.0.new/configure.ac 2009-09-24 19:36:47.000000000 -0400 @@ -255,38 +255,6 @@ # Test for Numeric install AC_MSG_CHECKING([whether you defined Numeric or Numpy]) - if (test -n "${NUMERIC}") ; then - AC_MSG_RESULT([yes]) - NUMERIC_INC=`find ${NUMERIC} -iname "arrayobject.h" | tail -n1` - if test "$NUMERIC_INC" = ""; then - AC_MSG_ERROR([Please check your NUMERIC path. arrayobject.h cannot be found in ${NUMERIC}]) - fi - NUMERIC_INC=`dirname ${NUMERIC_INC}` - NUMERIC_LIB=`find ${NUMERIC} -iname "Numeric.pth" | tail -n1` - if test "${NUMERIC_LIB}" = ""; then - AC_MSG_ERROR([Please check your NUMERIC path. Numeric.pth cannot be found in ${NUMERIC}]) - fi - NUMERIC_NAME=`cat ${NUMERIC_LIB}` - NUMERIC_LIB=`dirname ${NUMERIC_LIB}` - NUMERIC_LIB=${NUMERIC_LIB}/${NUMERIC_NAME} - if test "${PACKAGE_PATH}" = ""; then - PACKAGE_PATH=${NUMERIC_LIB} - else - PACKAGE_PATH="${PACKAGE_PATH}:${NUMERIC_LIB}" - fi - PY_NUMERIC="-I${NUMERIC_INC} " - PY_CFLAGS="$PY_CFLAGS $PY_NUMERIC" - else - AC_MSG_RESULT([no]) - AC_MSG_CHECKING([for Numeric include files]) - if test -f $PY_PREFIX/include/python$PY_VERSION/Numeric/arrayobject.h; then - PY_NUMERIC="-I$PY_PREFIX/include/python$PY_VERSION/Numeric" - AC_MSG_RESULT([$PY_NUMERIC]) - PY_CFLAGS="$PY_CFLAGS $PY_NUMERIC" - else - AC_MSG_RESULT([no]) - fi - fi # If failed, test for numpy AC_MSG_CHECKING([whether you defined numpy]) @@ -457,29 +425,14 @@ HAVE_PDB2PQR_OPAL=1 fi -if test "$PDB2PQR_OPAL_URL" != ""; then +if test "$PDB2PQR_OPAL_URL" != "no"; then HAVE_PDB2PQR_OPAL=1 if test -d $PY_PREFIX/lib/python$PY_VERSION/site-packages/ZSI ; then echo ZSI is installed else # need to install ZSI - echo Installing ZSI. This might take a while... - cd contrib/ZSI-2.1-a1 - if test `whoami` = "root"; then - $py_path setup.py install - else - zsi_install="true" - mkdir -p ${prefix}lib/python$PY_VERSION/site-packages - export PYTHONPATH=${prefix}lib/python$PY_VERSION/site-packages - $py_path setup.py install --prefix=${prefix} - if test -d ${prefix}ZSI ; then - echo ZSI is installed - else - cp -r ./build/lib/ZSI ${prefix}ZSI - fi - PYTHONPATH="" - fi - cd ../.. + echo Missing ZSI + exit 1 fi fi diff -Naur pdb2pqr-1.4.0/pdb2pka/NEWligand_topology.py pdb2pqr-1.4.0.new/pdb2pka/NEWligand_topology.py --- pdb2pqr-1.4.0/pdb2pka/NEWligand_topology.py 2007-10-12 15:52:40.000000000 -0400 +++ pdb2pqr-1.4.0.new/pdb2pka/NEWligand_topology.py 2009-09-24 19:36:07.000000000 -0400 @@ -3,10 +3,7 @@ # PC 2005/09/23 # Get ligand topologies # -try: - import Numeric -except: - import numpy as Numeric +import numpy as Numeric from sets import Set from ligandclean.trial_templates import * diff -Naur pdb2pqr-1.4.0/pdb2pka/ligand_topology.py pdb2pqr-1.4.0.new/pdb2pka/ligand_topology.py --- pdb2pqr-1.4.0/pdb2pka/ligand_topology.py 2008-06-13 10:15:38.000000000 -0400 +++ pdb2pqr-1.4.0.new/pdb2pka/ligand_topology.py 2009-09-24 19:36:07.000000000 -0400 @@ -3,10 +3,7 @@ # PC 2005/09/23 # Get ligand topologies # -try: - import Numeric -except: - import numpy as Numeric +import numpy as Numeric from sets import Set from ligandclean.trial_templates import *