[ViewVC] Diff of: OpenMD/trunk/src/applications/randomBuilder/randomBuilder.cpp

Comparing trunk/src/applications/randomBuilder/randomBuilder.cpp (file contents):
Revision 950 by chuckv, Tue Apr 25 22:59:27 2006 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

#	Line 42 \| Line 42
42		*
43		* Created by Charles F. Vardeman II on 10 Apr 2006.
44		* @author Charles F. Vardeman II
45	<	* @version $Id: randomBuilder.cpp,v 1.1 2006-04-25 22:59:27 chuckv Exp $
45	>	* @version $Id: randomBuilder.cpp,v 1.2 2006-05-17 21:51:42 tim Exp $
46		*
47		*/
48
#	Line 89 \| Line 89 \| *int main(int argc, char argv []) {**
89		std::string outInitFileName;
90		Lattice *simpleLat;
91		int* numMol;
92	<	double latticeConstant;
93	<	std::vector<double> lc;
94	<	double mass;
95	<	const double rhoConvertConst = 1.661;
96	<	double density;
92	>	RealType latticeConstant;
93	>	std::vector<RealType> lc;
94	>	RealType mass;
95	>	const RealType rhoConvertConst = 1.661;
96	>	RealType density;
97		int nx,
98		ny,
99		nz;
#	Line 182 \| Line 182 \| *int main(int argc, char argv []) {**
182
183		//calculate lattice constant (in Angstrom)
184		latticeConstant = pow(rhoConvertConst * numMolPerCell * mass / density,
185	<	1.0 / 3.0);
185	>	(RealType)(1.0 / 3.0));
186
187		//set lattice constant
188		lc.push_back(latticeConstant);
#	Line 217 \| Line 217 \| *int main(int argc, char argv []) {**
217		}
218		int totComponents = 0;
219		for (int i = 0;i<nComponents-1;i++){ /* Figure out Percent for each component */
220	<	numMol[i] = int((double)numSites * args_info.molFraction_arg[i]);
220	>	numMol[i] = int((RealType)numSites * args_info.molFraction_arg[i]);
221		std::cout<<numMol[i]<<std::endl;
222		totComponents += numMol[i];
223		}

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