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/**********************************************************************
ffgaff.cpp - Test energy and gradients for GAFF force field
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
Some portions Copyright (C) 2008 Geoffrey R. Hutchison
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
// used to set import/export for Cygwin DLLs
#ifdef WIN32
#define USING_OBDLL
#endif
#include <openbabel/babelconfig.h>
#include <fstream>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/forcefield.h>
#include <openbabel/obutil.h>
using namespace std;
using namespace OpenBabel;
#ifdef TESTDATADIR
string ctestdatadir = TESTDATADIR;
string cresults_file = ctestdatadir + "gaffresults.txt";
string cmolecules_file = ctestdatadir + "gaff.sdf";
#else
string cresults_file = "files/gaffresults.txt";
string cmolecules_file = "files/gaff.sdf";
#endif
void NGenerateEnergies();
int ffgaff(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
if (choice == 99)
{
NGenerateEnergies();
return 0;
}
cout << "# Testing GAFF Force Field..." << endl;
std::ifstream mifs;
if (!SafeOpen(mifs, cmolecules_file.c_str()))
{
cout << "Bail out! Cannot read file " << cmolecules_file << endl;
return -1; // test failed
}
std::ifstream rifs;
if (!SafeOpen(rifs, cresults_file.c_str()))
{
cout << "Bail out! Cannot read file " << cresults_file << endl;
return -1; // test failed
}
char buffer[BUFF_SIZE];
vector<string> vs;
OBMol mol;
OBConversion conv(&mifs, &cout);
unsigned int currentTest = 0;
if(! conv.SetInAndOutFormats("SDF","SDF"))
{
cout << "Bail out! SDF format is not loaded" << endl;
return -1; // test failed
}
OBForceField* pFF = OBForceField::FindForceField("GAFF");
if (pFF == NULL) {
cerr << "Bail out! Cannot load force field!" << endl;
return -1; // test failed
}
pFF->SetLogFile(&cout);
pFF->SetLogLevel(OBFF_LOGLVL_NONE);
double energy;
while(mifs)
{
mol.Clear();
conv.Read(&mol);
if (mol.Empty())
continue;
if (!rifs.getline(buffer,BUFF_SIZE))
{
cout << "Bail out! error reading reference data" << endl;
return -1; // test failed
}
if (!pFF->Setup(mol)) {
cout << "Bail out! could not setup force field on " << mol.GetTitle() << endl;
return -1; // test failed
}
// compare the calculated energy to our reference data
energy = pFF->Energy(false);
if (fabs(atof(buffer) - energy) > 1.0e-3)
{
cout << "not ok " << ++currentTest << " # calculated energy incorrect "
<< " for molecule " << mol.GetTitle() << "\n";
cout << "# Expected " << buffer << " found " <<
energy << "\n";
}
else
cout << "ok " << ++currentTest << " # energy \n";
// check that gradients validate too
if (!pFF->ValidateGradients())
{
cout << "not ok " << ++currentTest << " # gradients do not validate "
<< " for molecule " << mol.GetTitle() << "\n";
}
else
cout << "ok " << ++currentTest << " # gradients \n";
}
// return number of tests run
cout << "1.." << currentTest << endl;
// Passed tests
return 0;
}
void NGenerateEnergies()
{
std::ifstream ifs;
if (!SafeOpen(ifs, cmolecules_file.c_str()))
return;
std::ofstream ofs;
if (!SafeOpen(ofs, cresults_file.c_str()))
return;
OBMol mol;
OBConversion conv(&ifs, &cout);
char buffer[BUFF_SIZE];
if(! conv.SetInAndOutFormats("SDF","SDF"))
{
cerr << "SDF format is not loaded" << endl;
return;
}
OBForceField* pFF = OBForceField::FindForceField("GAFF");
if (pFF == NULL) {
cerr << "Cannot load force field!" << endl;
return;
}
pFF->SetLogFile(&cout);
pFF->SetLogLevel(OBFF_LOGLVL_NONE);
for (;ifs;)
{
mol.Clear();
conv.Read(&mol);
if (mol.Empty())
continue;
if (!pFF->Setup(mol)) {
cerr << "Could not setup force field on molecule: " << mol.GetTitle() << endl;
return;
}
// Don't compute gradients
sprintf(buffer, "%15.5f\n", pFF->Energy(false));
ofs << buffer;
}
cerr << " GAFF force field energies written successfully" << endl;
return;
}
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