src/types/AtomType.cpp

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

#include "types/AtomType.hpp"
#include "utils/simError.h"
#define __C
#include "UseTheForce/DarkSide/atype_interface.h"

namespace oopse {
  AtomType::AtomType(){
    
    // initialize to an error:
    atp.ident = -1;

    // and massless:
    mass = 0.0;
    
    // atom type is a Tabula Rasa:
    atp.is_LennardJones = 0;
    atp.is_Electrostatic = 0;
    atp.is_Charge = 0;
    atp.is_Directional = 0;
    atp.is_Sticky = 0;
    atp.is_GayBerne = 0;
    atp.is_EAM = 0;
    atp.is_Shape = 0;
    atp.is_FLARB = 0;  
  }
    
  void AtomType::complete() {
    
    int status;

    if (name.empty()) {
      sprintf( painCave.errMsg,
               "Attempting to complete an AtomType without giving "
               "it a name!\n");
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();
    }
    
    if (atp.ident == -1) {
      sprintf( painCave.errMsg,
               "Attempting to complete AtomType %s without setting the"
               " ident!/n", name.c_str());
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();          
    }
 
    status = 0;

    makeAtype(&atp, &status);   
    
    if (status != 0) {
      sprintf( painCave.errMsg,
               "Fortran rejected AtomType %s!\n", name.c_str());
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();          
    }
  }
}
Revision:	1652
Committed:	Tue Oct 26 22:25:19 2004 UTC (19 years, 8 months ago) by gezelter
File size:	1473 byte(s)
Log Message:	Making ShapeType into a ShapeAtomType, fixing some isXXX
#	User	Rev	Content
1	gezelter	1632	#include <stdlib.h>
2			#include <stdio.h>
3			#include <string.h>
4			#include <iostream>
5
6			#include "types/AtomType.hpp"
7			#include "utils/simError.h"
8			#define __C
9			#include "UseTheForce/DarkSide/atype_interface.h"
10
11			namespace oopse {
12			AtomType::AtomType(){
13
14			// initialize to an error:
15			atp.ident = -1;
16	gezelter	1652
17	gezelter	1632	// and massless:
18			mass = 0.0;
19
20			// atom type is a Tabula Rasa:
21			atp.is_LennardJones = 0;
22			atp.is_Electrostatic = 0;
23			atp.is_Charge = 0;
24			atp.is_Directional = 0;
25			atp.is_Sticky = 0;
26			atp.is_GayBerne = 0;
27			atp.is_EAM = 0;
28			atp.is_Shape = 0;
29			atp.is_FLARB = 0;
30			}
31
32			void AtomType::complete() {
33
34			int status;
35
36	gezelter	1652	if (name.empty()) {
37	gezelter	1632	sprintf( painCave.errMsg,
38			"Attempting to complete an AtomType without giving "
39			"it a name!\n");
40			painCave.severity = OOPSE_ERROR;
41			painCave.isFatal = 1;
42			simError();
43			}
44
45			if (atp.ident == -1) {
46			sprintf( painCave.errMsg,
47			"Attempting to complete AtomType %s without setting the"
48	gezelter	1652	" ident!/n", name.c_str());
49	gezelter	1632	painCave.severity = OOPSE_ERROR;
50			painCave.isFatal = 1;
51			simError();
52			}
53
54			status = 0;
55
56	chrisfen	1638	makeAtype(&atp, &status);
57	gezelter	1632
58			if (status != 0) {
59			sprintf( painCave.errMsg,
60	gezelter	1652	"Fortran rejected AtomType %s!\n", name.c_str());
61	gezelter	1632	painCave.severity = OOPSE_ERROR;
62			painCave.isFatal = 1;
63			simError();
64			}
65			}
66			}