OOPSE/libmdtools/SimState.cpp

#include <iostream>

#include <stdlib.h>
#include <stdio.h>

#include "simError.h"
#include "SimState.hpp"


SimState::SimState(){

  nElements = 0;
  arraysAllocated = false;

  pos  = NULL;
  vel  = NULL;
  frc  = NULL;
  trq  = NULL;
  Amat = NULL;
  mu   = NULL;
  ul   = NULL;
}


SimState::~SimState(){

  if(pos  != NULL) delete[] pos;
  if(vel  != NULL) delete[] vel;
  if(frc  != NULL) delete[] frc;
  if(trq  != NULL) delete[] trq;
  if(Amat != NULL) delete[] Amat;
  if(mu   != NULL) delete[] mu;
  if(ul   != NULL) delete[] ul;  

}


void SimState::createArrays (int the_nElements) {
  int i, index3, index9;

  if( arraysAllocated ){

    sprintf( painCave.errMsg,
             "Someone has attempted to allocate SimState arrays before "
             "deallocating the previous arrays.\n" );
    painCave.isFatal = 1;
    simError();
  }

  nElements = the_nElements;

  pos  = new double[nElements*3];
  vel  = new double[nElements*3];
  frc  = new double[nElements*3];
  trq  = new double[nElements*3];
  Amat = new double[nElements*9];
  mu   = new double[nElements];
  ul   = new double[nElements*3];
  rc = new double[nElements*3];
  massRatio = new double[nElements];
  
  // init directional values to zero
  
  for( i=0; i<nElements; i++){
    index3 = i*3;
    index9 = i*9;
    
    trq[index3+0] = 0.0;
    trq[index3+1] = 0.0;
    trq[index3+2] = 0.0;
    
    Amat[index9+0] = 1.0;
    Amat[index9+1] = 0.0;
    Amat[index9+2] = 0.0;
    
    Amat[index9+3] = 0.0;
    Amat[index9+4] = 1.0;
    Amat[index9+5] = 0.0;
    
    Amat[index9+6] = 0.0;
    Amat[index9+7] = 0.0;
    Amat[index9+8] = 1.0;
    
    mu[i] = 0.0;    
    
    ul[index3+0] = 1.0;
    ul[index3+1] = 0.0;
    ul[index3+2] = 0.0;
  }

  arraysAllocated = true;
}

void SimState::destroyArrays( void ){

  if(pos  != NULL) delete[] pos;
  if(vel  != NULL) delete[] vel;
  if(frc  != NULL) delete[] frc;
  if(trq  != NULL) delete[] trq;
  if(Amat != NULL) delete[] Amat;
  if(mu   != NULL) delete[] mu;
  if(ul   != NULL) delete[] ul;  
  if(rc != NULL) delete[] rc;
  if(massRatio != NULL) delete[] massRatio;

  pos  = NULL;
  vel  = NULL;
  frc  = NULL;
  trq  = NULL;
  Amat = NULL;
  mu   = NULL;
  ul   = NULL;
  rc = NULL;
  massRatio = NULL;

  arraysAllocated = false;
  nElements = 0;
}

void SimState::getAtomPointers( int index,
                                double** the_pos,
                                double** the_vel,
                                double** the_frc,
                                double** the_trq,
                                double** the_Amat,
                                double** the_mu, 
                                double** the_ul, 
                                double** the_rc,
                                double** the_massRatio){
  int index3, index9;

  if( arraysAllocated ){
    
    index3 = index*3;
    index9 = index*9;
    
    *the_pos  = &(pos[index3]);
    *the_vel  = &(vel[index3]); 
    *the_frc  = &(frc[index3]); 
    *the_trq  = &(trq[index3]); 
    *the_Amat = &(Amat[index9]);
    *the_mu   = &(mu[index]); 
    *the_ul   = &(ul[index3]);
    *the_rc = &(rc[index3]);
    *the_massRatio = &(massRatio[index]);
  }
  else{

    sprintf( painCave.errMsg,
             "Atom %d attempted to access its arrays before they had been"
             " allocated\n",
             index );
    painCave.isFatal = 1;
    simError();
  }
}
Revision:	1136
Committed:	Tue Apr 27 16:26:44 2004 UTC (20 years, 2 months ago) by tim
File size:	3125 byte(s)
Log Message:	add center of mass of the molecule and massRation into atom class
#	User	Rev	Content
1	mmeineke	707	#include <iostream>
2
3	gezelter	829	#include <stdlib.h>
4			#include <stdio.h>
5	mmeineke	670
6			#include "simError.h"
7			#include "SimState.hpp"
8
9
10			SimState::SimState(){
11
12			nElements = 0;
13			arraysAllocated = false;
14
15			pos = NULL;
16			vel = NULL;
17			frc = NULL;
18			trq = NULL;
19			Amat = NULL;
20			mu = NULL;
21			ul = NULL;
22			}
23
24
25			SimState::~SimState(){
26
27			if(pos != NULL) delete[] pos;
28			if(vel != NULL) delete[] vel;
29			if(frc != NULL) delete[] frc;
30			if(trq != NULL) delete[] trq;
31			if(Amat != NULL) delete[] Amat;
32			if(mu != NULL) delete[] mu;
33			if(ul != NULL) delete[] ul;
34
35			}
36
37
38			void SimState::createArrays (int the_nElements) {
39			int i, index3, index9;
40	mmeineke	707
41	mmeineke	670	if( arraysAllocated ){
42
43			sprintf( painCave.errMsg,
44			"Someone has attempted to allocate SimState arrays before "
45			"deallocating the previous arrays.\n" );
46			painCave.isFatal = 1;
47			simError();
48			}
49
50			nElements = the_nElements;
51
52			pos = new double[nElements*3];
53			vel = new double[nElements*3];
54			frc = new double[nElements*3];
55			trq = new double[nElements*3];
56			Amat = new double[nElements*9];
57			mu = new double[nElements];
58			ul = new double[nElements*3];
59	tim	1136	rc = new double[nElements*3];
60			massRatio = new double[nElements];
61	mmeineke	670
62			// init directional values to zero
63
64			for( i=0; i<nElements; i++){
65			index3 = i*3;
66			index9 = i*9;
67
68			trq[index3+0] = 0.0;
69			trq[index3+1] = 0.0;
70			trq[index3+2] = 0.0;
71
72			Amat[index9+0] = 1.0;
73			Amat[index9+1] = 0.0;
74			Amat[index9+2] = 0.0;
75
76			Amat[index9+3] = 0.0;
77			Amat[index9+4] = 1.0;
78			Amat[index9+5] = 0.0;
79
80			Amat[index9+6] = 0.0;
81			Amat[index9+7] = 0.0;
82			Amat[index9+8] = 1.0;
83
84			mu[i] = 0.0;
85
86			ul[index3+0] = 1.0;
87			ul[index3+1] = 0.0;
88			ul[index3+2] = 0.0;
89			}
90
91			arraysAllocated = true;
92			}
93
94			void SimState::destroyArrays( void ){
95
96			if(pos != NULL) delete[] pos;
97			if(vel != NULL) delete[] vel;
98			if(frc != NULL) delete[] frc;
99			if(trq != NULL) delete[] trq;
100			if(Amat != NULL) delete[] Amat;
101			if(mu != NULL) delete[] mu;
102			if(ul != NULL) delete[] ul;
103	tim	1136	if(rc != NULL) delete[] rc;
104			if(massRatio != NULL) delete[] massRatio;
105	mmeineke	670
106			pos = NULL;
107			vel = NULL;
108			frc = NULL;
109			trq = NULL;
110			Amat = NULL;
111			mu = NULL;
112			ul = NULL;
113	tim	1136	rc = NULL;
114			massRatio = NULL;
115	mmeineke	670
116			arraysAllocated = false;
117			nElements = 0;
118			}
119
120			void SimState::getAtomPointers( int index,
121			double** the_pos,
122			double** the_vel,
123			double** the_frc,
124			double** the_trq,
125			double** the_Amat,
126			double** the_mu,
127	tim	1136	double** the_ul,
128			double** the_rc,
129			double** the_massRatio){
130	mmeineke	670	int index3, index9;
131
132			if( arraysAllocated ){
133
134			index3 = index*3;
135			index9 = index*9;
136
137			*the_pos = &(pos[index3]);
138			*the_vel = &(vel[index3]);
139			*the_frc = &(frc[index3]);
140			*the_trq = &(trq[index3]);
141			*the_Amat = &(Amat[index9]);
142			*the_mu = &(mu[index]);
143			*the_ul = &(ul[index3]);
144	tim	1136	*the_rc = &(rc[index3]);
145			*the_massRatio = &(massRatio[index]);
146	mmeineke	670	}
147			else{
148
149			sprintf( painCave.errMsg,
150			"Atom %d attempted to access its arrays before they had been"
151			" allocated\n",
152			index );
153			painCave.isFatal = 1;
154			simError();
155			}
156			}