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MPI version
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‎COPYING

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‎COPYRIGHT

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/*
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* Copyright (c) 1997-2001 Imperial Cancer Research Fund (UK)
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*
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* This program is free software; you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation; either version 2 of the License, or
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* (at your option) any later version.
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*
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program; if not, write to the Free Software
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* Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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*
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*/
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/*
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* This MPI version was developed by Brian Jimenez-Garcia,
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* please send me an email if you find any bug or problem:
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* <[email protected]>
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*
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*/

‎Makefile

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# Copyright (C) 1997-2001 Imperial Cancer Research Technology
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# author: Gidon Moont
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# Biomolecular Modelling Laboratory
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# Imperial Cancer Research Fund
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# 44 Lincoln's Inn Fields
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# London WC2A 3PX
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# +44 (0)20 7269 3348
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# http://www.bmm.icnet.uk/
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#############
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FFTW_DIR = /path/to/FFTW/2.1.5/
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#############
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# You may need/want to edit some of these
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#
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# Hint: For the CC_FLAGS have a look at what the fftw build used
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SHELL = /bin/sh
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# Use of the OpenMPI compiler, change it according to your MPI environment
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CC = mpicc
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# Something more aggresive than -03 produces numerical unstability
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CC_FLAGS = -DUSE_MPI -O3 -pthread
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CC_LINKERS = -lm
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STRIP = strip
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SECURITY = chmod 555
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####################################################
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# You should not be editing anything below here
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CC_FLAGS_FULL = -I$(FFTW_DIR)/include $(CC_FLAGS)
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# Using double precision here
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FFTW_LINKERS = -L$(FFTW_DIR)/lib -ldrfftw -ldfftw
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# Old configuration, might be useful in some old machines
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#CC_FLAGS_FULL = -I$(FFTW_DIR)/fftw -I$(FFTW_DIR)/rfftw $(CC_FLAGS)
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#FFTW_LINKERS = -L$(FFTW_DIR)/fftw/.libs -L$(FFTW_DIR)/rfftw/.libs -lrfftw -lfftw
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#############
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.SUFFIXES: .c .o
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.c.o:
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$(CC) $(CC_FLAGS_FULL) -c $<
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#############
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LIBRARY_OBJECTS = manipulate_structures.o angles.o coordinates.o electrostatics.o grid.o qsort_scores.o
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PROGRAMS = ftdock rpscore rpdock filter build centres randomspin
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all: $(PROGRAMS)
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#############
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ftdock: ftdock.o $(LIBRARY_OBJECTS) structures.h
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$(CC) $(CC_FLAGS_FULL) -o $@ ftdock.o $(LIBRARY_OBJECTS) $(FFTW_LINKERS) $(CC_LINKERS)
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$(STRIP) $@
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$(SECURITY) $@
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#############
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rpdock: rpdock.o $(LIBRARY_OBJECTS) structures.h
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$(CC) $(CC_FLAGS) -o $@ rpdock.o $(LIBRARY_OBJECTS) $(CC_LINKERS)
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$(STRIP) $@
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$(SECURITY) $@
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#############
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rpscore: rpscore.o $(LIBRARY_OBJECTS) structures.h
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$(CC) $(CC_FLAGS) -o $@ rpscore.o $(LIBRARY_OBJECTS) $(CC_LINKERS)
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$(STRIP) $@
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$(SECURITY) $@
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#############
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filter: filter.o $(LIBRARY_OBJECTS) structures.h
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$(CC) $(CC_FLAGS) -o $@ filter.o $(LIBRARY_OBJECTS) $(CC_LINKERS)
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$(STRIP) $@
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$(SECURITY) $@
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#############
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build: build.o $(LIBRARY_OBJECTS) structures.h
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$(CC) $(CC_FLAGS) -o $@ build.o $(LIBRARY_OBJECTS) $(CC_LINKERS)
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$(STRIP) $@
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$(SECURITY) $@
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#############
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centres: centres.o $(LIBRARY_OBJECTS) structures.h
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$(CC) $(CC_FLAGS) -o $@ centres.o $(LIBRARY_OBJECTS) $(CC_LINKERS)
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$(STRIP) $@
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$(SECURITY) $@
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#############
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randomspin: randomspin.o $(LIBRARY_OBJECTS) structures.h
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$(CC) $(CC_FLAGS) -o $@ randomspin.o $(LIBRARY_OBJECTS) $(CC_LINKERS)
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$(STRIP) $@
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$(SECURITY) $@
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#############
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clean:
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rm -f *.o core $(PROGRAMS)
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#############
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# dependencies
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ftdock.o: structures.h
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rpscore.o: structures.h
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rpdock.o: structures.h
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filter.o: structures.h
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build.o: structures.h
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centres.o: structures.h
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randomspin.o: structures.h
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angles.o: structures.h
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coordinates.o: structures.h
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electrostatics.o: structures.h
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grid.o: structures.h
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manipulate_structures.o: structures.h
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qsort_scores.o: structures.h

‎README.md

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# FTDock
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This is an adapted version of the original FTDock software (Imperial Cancer Research, 2001) with distributed-memory capabilities using the MPI paradigm.
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The file [grid.c](grid.c) includes a modified version of the function to calculate the total grid span in order to use a faster version of the correlation functions from FFTW.
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##Setup
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Please, edit Makefile in order to include your local FFTW 2.1.5 library installation path.
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To compile:
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```
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export MPI_CC=gcc
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make clean
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make
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```
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