[ViewVC] Diff of: group/trunk/SHAPES/forcer.cpp

Comparing trunk/SHAPES/forcer.cpp (file contents):
Revision 1240 by gezelter, Fri Jun 4 16:11:27 2004 UTC vs.
Revision 1271 by gezelter, Tue Jun 15 20:20:36 2004 UTC

#	Line 4 \| Line 4
4		#include <vector>
5		#include "forcerCmd.h"
6		#include "PDBReader.hpp"
7	+	#include "RigidBody.hpp"
8
9		#define MK_STR(s) # s
10		#define STR_DEFINE(t, s) t = MK_STR(s)
#	Line 47 \| Line 48 \| *int main(int argc, char argv[]){**
48		vector<Atype*> vdwAtypes;
49		vector<Atype*>::iterator i;
50		Atype* at;
51	+	RigidBody* rb;
52		vector<VDWAtom*> theAtoms;
53		vector<VDWAtom*>::iterator j;
54		VDWAtom* atom;
#	Line 58 \| Line 60 \| *int main(int argc, char argv[]){**
60		char temp[200];
61		char readLine[500];
62		FILE vdwFile, structureFile;
63	<	char* ffPath_env = "FORCE_PARAM_PATH";
63	>	char* ffPath_env = "VDW_PATH";
64		char* ffPath;
65		char* eof_test;
66		char* foo;
#	Line 127 \| Line 129 \| *int main(int argc, char argv[]){**
129		if( vdwFile == NULL ){
130
131		printf( "Error opening the vanDerWaals parameter file: %s\n"
132	<	"Have you tried setting the FORCE_PARAM_PATH environment "
132	>	"Have you tried setting the VDW_PARAM_DIR environment "
133		"variable?\n",
134		vdwFileName );
135		exit(-1);
#	Line 222 \| Line 224 \| *int main(int argc, char argv[]){**
224		}
225		}
226
227	+	rb = new RigidBody();
228	+	for( j = theAtoms.begin(); j != theAtoms.end(); ++j){
229	+	rb->addAtom(*j);
230	+	}
231	+
232		//GridBuilder gb = new GridBuilder();
233		//gb->findAxesAndOrigin(theAtoms);
234		//gb->launchProbe(FF, sigmaGrid, sGrid, epsGrid);

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