OOPSE/libmdtools/RigidBodyVisitor.cpp

#include "RigidBodyVisitor.hpp"
#include "RigidBody.hpp"
#include "MatVec3.h"

void LipidHeadVisitor::visit(RigidBody* rb){
  double pos[3];
  double u[3] = {0, 0, 1};
  double newVec[3];
  GenericData* data;
  AtomData* atomData;
  AtomInfo* atomInfo;
  bool haveAtomData;
  double rotMatrix[3][3];

  if(!canVisit(rb->getType()))
    return;

  rb->getPos(pos);
  rb->getA(rotMatrix);
  matVecMul3(rotMatrix, u, newVec);

  data = rb->getProperty("ATOMDATA");
  if(data != NULL){

    atomData = dynamic_cast<AtomData*>(data);  
    if(atomData == NULL){
      cerr << "can not get Atom Data from " << rb->getType() << endl;
      atomData = new AtomData; 
      haveAtomData = false;      
    }
    else
      haveAtomData = true;
  }
  else{
    atomData = new AtomData;
    haveAtomData = false;
  }

  atomInfo = new AtomInfo;
  atomInfo->AtomType = "X";
  atomInfo->pos[0] = pos[0];
  atomInfo->pos[1] = pos[1];
  atomInfo->pos[2] = pos[2];
  atomInfo->dipole[0] = newVec[0];
  atomInfo->dipole[1] = newVec[1];
  atomInfo->dipole[2] = newVec[2];

  atomData->addAtomInfo(atomInfo);

  if(!haveAtomData){
    atomData->setID("ATOMDATA");
    rb->addProperty(atomData);
  }
    
}

void LipidHeadVisitor::addLipidHeadName(const string& name){
  lipidHeadName.insert(name);

}

bool LipidHeadVisitor::canVisit(const string& name){
  return lipidHeadName.find(name) != lipidHeadName.end() ? true : false;

}

const string LipidHeadVisitor::toString(){
  char buffer[65535];
  string result;
  set<string>::iterator i;
  
  sprintf(buffer ,"------------------------------------------------------------------\n");
  result += buffer;
  
  sprintf(buffer ,"Visitor name: %s\n", visitorName.c_str());
  result += buffer;

  //print the ignore type list
  sprintf(buffer , "lipidHeadName list contains below types:\n");
  result += buffer;

  for(i = lipidHeadName.begin(); i != lipidHeadName.end(); ++i){
    sprintf(buffer ,"%s\t", i->c_str());
    result += buffer;
  }

  sprintf(buffer ,"\n");
  result += buffer;

  sprintf(buffer ,"------------------------------------------------------------------\n");
  result += buffer;

  return result;

}

void RBCOMVisitor::visit(RigidBody* rb){
  AtomData* atomData;
  AtomInfo* atomInfo;
  double pos[3];
  
  rb->getPos(pos);
  atomInfo = new AtomInfo;
  atomInfo->AtomType = "X";
  atomInfo->pos[0] = pos[0];
  atomInfo->pos[1] = pos[1];
  atomInfo->pos[2] = pos[2];
  atomInfo->dipole[0] = 0;
  atomInfo->dipole[1] = 0;
  atomInfo->dipole[2] = 0;

  atomData = new AtomData; 
  atomData->setID("ATOMDATA");
  atomData->addAtomInfo(atomInfo);

  rb->addProperty(atomData);
}

const string RBCOMVisitor::toString(){
  char buffer[65535];
  string result;
  
  sprintf(buffer ,"------------------------------------------------------------------\n");
  result += buffer;
  
  sprintf(buffer ,"Visitor name: %s\n", visitorName.c_str());
  result += buffer;

  //print the ignore type list
  sprintf(buffer , "Visitor Description: add a pseudo atom at the center of the mass of the rigidbody\n");
  result += buffer;

  sprintf(buffer ,"------------------------------------------------------------------\n");
  result += buffer;

  return result;

}

Revision:	1126
Committed:	Tue Apr 20 05:39:38 2004 UTC (21 years, 6 months ago) by tim
File size:	3197 byte(s)
Log Message:	DUMP2XYZ 0.99 version
#	User	Rev	Content
1	tim	1118	#include "RigidBodyVisitor.hpp"
2			#include "RigidBody.hpp"
3			#include "MatVec3.h"
4
5			void LipidHeadVisitor::visit(RigidBody* rb){
6			double pos[3];
7			double u[3] = {0, 0, 1};
8			double newVec[3];
9			GenericData* data;
10			AtomData* atomData;
11			AtomInfo* atomInfo;
12			bool haveAtomData;
13			double rotMatrix[3][3];
14
15			if(!canVisit(rb->getType()))
16			return;
17
18			rb->getPos(pos);
19			rb->getA(rotMatrix);
20			matVecMul3(rotMatrix, u, newVec);
21
22			data = rb->getProperty("ATOMDATA");
23			if(data != NULL){
24
25			atomData = dynamic_cast<AtomData*>(data);
26			if(atomData == NULL){
27			cerr << "can not get Atom Data from " << rb->getType() << endl;
28			atomData = new AtomData;
29			haveAtomData = false;
30			}
31			else
32			haveAtomData = true;
33			}
34			else{
35			atomData = new AtomData;
36			haveAtomData = false;
37			}
38
39			atomInfo = new AtomInfo;
40			atomInfo->AtomType = "X";
41			atomInfo->pos[0] = pos[0];
42			atomInfo->pos[1] = pos[1];
43			atomInfo->pos[2] = pos[2];
44			atomInfo->dipole[0] = newVec[0];
45			atomInfo->dipole[1] = newVec[1];
46			atomInfo->dipole[2] = newVec[2];
47
48			atomData->addAtomInfo(atomInfo);
49
50			if(!haveAtomData){
51			atomData->setID("ATOMDATA");
52			rb->addProperty(atomData);
53			}
54
55			}
56
57			void LipidHeadVisitor::addLipidHeadName(const string& name){
58			lipidHeadName.insert(name);
59
60			}
61
62			bool LipidHeadVisitor::canVisit(const string& name){
63			return lipidHeadName.find(name) != lipidHeadName.end() ? true : false;
64
65			}
66
67			const string LipidHeadVisitor::toString(){
68			char buffer[65535];
69	tim	1119	string result;
70	tim	1118	set<string>::iterator i;
71
72	tim	1119	sprintf(buffer ,"------------------------------------------------------------------\n");
73			result += buffer;
74
75			sprintf(buffer ,"Visitor name: %s\n", visitorName.c_str());
76			result += buffer;
77	tim	1118
78			//print the ignore type list
79	tim	1119	sprintf(buffer , "lipidHeadName list contains below types:\n");
80			result += buffer;
81	tim	1118
82	tim	1119	for(i = lipidHeadName.begin(); i != lipidHeadName.end(); ++i){
83			sprintf(buffer ,"%s\t", i->c_str());
84			result += buffer;
85			}
86	tim	1118
87	tim	1119	sprintf(buffer ,"\n");
88			result += buffer;
89	tim	1118
90	tim	1119	sprintf(buffer ,"------------------------------------------------------------------\n");
91			result += buffer;
92
93			return result;
94
95			}
96	tim	1126
97			void RBCOMVisitor::visit(RigidBody* rb){
98			AtomData* atomData;
99			AtomInfo* atomInfo;
100			double pos[3];
101
102			rb->getPos(pos);
103			atomInfo = new AtomInfo;
104			atomInfo->AtomType = "X";
105			atomInfo->pos[0] = pos[0];
106			atomInfo->pos[1] = pos[1];
107			atomInfo->pos[2] = pos[2];
108			atomInfo->dipole[0] = 0;
109			atomInfo->dipole[1] = 0;
110			atomInfo->dipole[2] = 0;
111
112			atomData = new AtomData;
113			atomData->setID("ATOMDATA");
114			atomData->addAtomInfo(atomInfo);
115
116			rb->addProperty(atomData);
117			}
118
119			const string RBCOMVisitor::toString(){
120			char buffer[65535];
121			string result;
122
123			sprintf(buffer ,"------------------------------------------------------------------\n");
124			result += buffer;
125
126			sprintf(buffer ,"Visitor name: %s\n", visitorName.c_str());
127			result += buffer;
128
129			//print the ignore type list
130			sprintf(buffer , "Visitor Description: add a pseudo atom at the center of the mass of the rigidbody\n");
131			result += buffer;
132
133			sprintf(buffer ,"------------------------------------------------------------------\n");
134			result += buffer;
135
136			return result;
137
138			}
139