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;
  rc   = NULL;
  massRatio = 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;  
  if(rc   != NULL) delete[] rc;  
  if(massRatio != NULL) delete[] massRatio;  

}


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:	1150
Committed:	Fri May 7 21:35:05 2004 UTC (20 years, 2 months ago) by gezelter
File size:	3248 byte(s)
Log Message:	Many changes to get group-based cutoffs to work
#	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	gezelter	1150	rc = NULL;
23			massRatio = NULL;
24	mmeineke	670	}
25
26
27			SimState::~SimState(){
28
29			if(pos != NULL) delete[] pos;
30			if(vel != NULL) delete[] vel;
31			if(frc != NULL) delete[] frc;
32			if(trq != NULL) delete[] trq;
33			if(Amat != NULL) delete[] Amat;
34			if(mu != NULL) delete[] mu;
35			if(ul != NULL) delete[] ul;
36	gezelter	1150	if(rc != NULL) delete[] rc;
37			if(massRatio != NULL) delete[] massRatio;
38	mmeineke	670
39			}
40
41
42			void SimState::createArrays (int the_nElements) {
43			int i, index3, index9;
44	mmeineke	707
45	mmeineke	670	if( arraysAllocated ){
46
47			sprintf( painCave.errMsg,
48			"Someone has attempted to allocate SimState arrays before "
49			"deallocating the previous arrays.\n" );
50			painCave.isFatal = 1;
51			simError();
52			}
53
54			nElements = the_nElements;
55
56			pos = new double[nElements*3];
57			vel = new double[nElements*3];
58			frc = new double[nElements*3];
59			trq = new double[nElements*3];
60			Amat = new double[nElements*9];
61			mu = new double[nElements];
62			ul = new double[nElements*3];
63	gezelter	1150	rc = new double[nElements*3];
64	tim	1136	massRatio = new double[nElements];
65	mmeineke	670
66			// init directional values to zero
67
68			for( i=0; i<nElements; i++){
69			index3 = i*3;
70			index9 = i*9;
71
72			trq[index3+0] = 0.0;
73			trq[index3+1] = 0.0;
74			trq[index3+2] = 0.0;
75
76			Amat[index9+0] = 1.0;
77			Amat[index9+1] = 0.0;
78			Amat[index9+2] = 0.0;
79
80			Amat[index9+3] = 0.0;
81			Amat[index9+4] = 1.0;
82			Amat[index9+5] = 0.0;
83
84			Amat[index9+6] = 0.0;
85			Amat[index9+7] = 0.0;
86			Amat[index9+8] = 1.0;
87
88			mu[i] = 0.0;
89
90			ul[index3+0] = 1.0;
91			ul[index3+1] = 0.0;
92			ul[index3+2] = 0.0;
93			}
94
95			arraysAllocated = true;
96			}
97
98			void SimState::destroyArrays( void ){
99
100			if(pos != NULL) delete[] pos;
101			if(vel != NULL) delete[] vel;
102			if(frc != NULL) delete[] frc;
103			if(trq != NULL) delete[] trq;
104			if(Amat != NULL) delete[] Amat;
105			if(mu != NULL) delete[] mu;
106			if(ul != NULL) delete[] ul;
107	gezelter	1150	if(rc != NULL) delete[] rc;
108	tim	1136	if(massRatio != NULL) delete[] massRatio;
109	mmeineke	670
110			pos = NULL;
111			vel = NULL;
112			frc = NULL;
113			trq = NULL;
114			Amat = NULL;
115			mu = NULL;
116			ul = NULL;
117	gezelter	1150	rc = NULL;
118	tim	1136	massRatio = NULL;
119	mmeineke	670
120			arraysAllocated = false;
121			nElements = 0;
122			}
123
124			void SimState::getAtomPointers( int index,
125			double** the_pos,
126			double** the_vel,
127			double** the_frc,
128			double** the_trq,
129			double** the_Amat,
130			double** the_mu,
131	tim	1136	double** the_ul,
132			double** the_rc,
133			double** the_massRatio){
134	mmeineke	670	int index3, index9;
135
136			if( arraysAllocated ){
137
138			index3 = index*3;
139			index9 = index*9;
140
141			*the_pos = &(pos[index3]);
142			*the_vel = &(vel[index3]);
143			*the_frc = &(frc[index3]);
144			*the_trq = &(trq[index3]);
145			*the_Amat = &(Amat[index9]);
146			*the_mu = &(mu[index]);
147			*the_ul = &(ul[index3]);
148	gezelter	1150	*the_rc = &(rc[index3]);
149	tim	1136	*the_massRatio = &(massRatio[index]);
150	mmeineke	670	}
151			else{
152
153			sprintf( painCave.errMsg,
154			"Atom %d attempted to access its arrays before they had been"
155			" allocated\n",
156			index );
157			painCave.isFatal = 1;
158			simError();
159			}
160			}