[ViewVC] Diff of: group/trunk/mdtools/md

Comparing trunk/mdtools/md_code/Symplectic.cpp (file contents):
Revision 184 by mmeineke, Thu Nov 21 20:33:06 2002 UTC vs.
Revision 238 by mmeineke, Fri Jan 17 21:53:36 2003 UTC

#	Line 4 \| Line 4
4		#include "Integrator.hpp"
5		#include "Thermo.hpp"
6		#include "ReadWrite.hpp"
7	+	#include "ForceField.hpp"
8		#include "simError.h"
9
10		extern "C"{
#	Line 34 \| Line 35 \| *Symplectic::Symplectic( SimInfo the_entry_plug ){**
35		isFirst = 1;
36
37		srInteractions = entry_plug->sr_interactions;
37	–	longRange = entry_plug->longRange;
38		nSRI = entry_plug->n_SRI;
39
40		// give a little love back to the SimInfo object
#	Line 142 \| Line 142 \| void Symplectic::integrate( void ){
142		int status_n = (int)( statusTime / dt );
143		int vel_n = (int)( thermalTime / dt );
144
145	+	ForceFields *ff = entry_plug->
146	+
147		Thermo *tStats = new Thermo( entry_plug );
148
149		StatWriter* e_out = new StatWriter( entry_plug );
150		DumpWriter* dump_out = new DumpWriter( entry_plug );
151
150	–	strcpy( checkPointMsg, "Fast foward!" );
151	–	MPIcheckPoint();
152	–
153	–	strcpy( checkPointMsg, "Fast fowarding!" );
154	–	MPIcheckPoint();
155	–
152		Atom** atoms = entry_plug->atoms;
153		DirectionalAtom* dAtom;
154		dt2 = 0.5 * dt;
#	Line 160 \| Line 156 \| void Symplectic::integrate( void ){
156		// initialize the forces the before the first step
157
158
159	+
160		for(i = 0; i < nAtoms; i++){
161		atoms[i]->zeroForces();
162		}

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