[ViewVC] Diff of: group/branches/no-template-branch/OOPSE/libmdtools/SimInfo.cpp

Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 443 by mmeineke, Wed Apr 2 22:19:03 2003 UTC vs.
Revision 458 by gezelter, Fri Apr 4 19:47:19 2003 UTC

#	Line 16 \| Line 16 \| SimInfo::SimInfo(){
16		n_constraints = 0;
17		n_oriented = 0;
18		n_dipoles = 0;
19	+	ndf = 0;
20	+	ndfRaw = 0;
21		the_integrator = NULL;
22		setTemp = 0;
23		thermalTime = 0.0;
#	Line 29 \| Line 31 \| SimInfo::SimInfo(){
31		useGB = 0;
32		useEAM = 0;
33
34	+	wrapMeSimInfo( this );
35	+	}
36
37	+	void SimInfo::setBox(double newBox[3]) {
38	+	box_x = newBox[0];
39	+	box_y = newBox[1];
40	+	box_z = newBox[2];
41	+	setFortranBoxSize(newBox);
42	+	}
43
44	<	wrapMeSimInfo( this );
44	>	void SimInfo::getBox(double theBox[3]) {
45	>	theBox[0] = box_x;
46	>	theBox[1] = box_y;
47	>	theBox[2] = box_z;
48		}
49	+
50	+	int SimInfo::getNDF(){
51	+	int ndf_local, ndf;
52	+
53	+	ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
54
55	+	#ifdef IS_MPI
56	+	MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
57	+	#else
58	+	ndf = ndf_local;
59	+	#endif
60	+
61	+	ndf = ndf - 3;
62	+
63	+	return ndf;
64	+	}
65	+
66	+	int SimInfo::getNDFraw() {
67	+	int ndfRaw_local, ndfRaw;
68	+
69	+	// Raw degrees of freedom that we have to set
70	+	ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
71	+
72	+	#ifdef IS_MPI
73	+	MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
74	+	#else
75	+	ndfRaw = ndfRaw_local;
76	+	#endif
77	+
78	+	return ndfRaw;
79	+	}
80	+
81		void SimInfo::refreshSim(){
82
83		simtype fInfo;
#	Line 91 \| Line 135 \| void SimInfo::refreshSim(){
135		"succesfully sent the simulation information to fortran.\n");
136		MPIcheckPoint();
137		#endif // is_mpi
138	+
139	+	ndf = this->getNDF();
140	+	ndfRaw = this->getNDFraw();
141	+
142		}
143

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