1 |
+ |
/* |
2 |
+ |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
+ |
* |
4 |
+ |
* The University of Notre Dame grants you ("Licensee") a |
5 |
+ |
* non-exclusive, royalty free, license to use, modify and |
6 |
+ |
* redistribute this software in source and binary code form, provided |
7 |
+ |
* that the following conditions are met: |
8 |
+ |
* |
9 |
+ |
* 1. Acknowledgement of the program authors must be made in any |
10 |
+ |
* publication of scientific results based in part on use of the |
11 |
+ |
* program. An acceptable form of acknowledgement is citation of |
12 |
+ |
* the article in which the program was described (Matthew |
13 |
+ |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
+ |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
+ |
* Parallel Simulation Engine for Molecular Dynamics," |
16 |
+ |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
+ |
* |
18 |
+ |
* 2. Redistributions of source code must retain the above copyright |
19 |
+ |
* notice, this list of conditions and the following disclaimer. |
20 |
+ |
* |
21 |
+ |
* 3. Redistributions in binary form must reproduce the above copyright |
22 |
+ |
* notice, this list of conditions and the following disclaimer in the |
23 |
+ |
* documentation and/or other materials provided with the |
24 |
+ |
* distribution. |
25 |
+ |
* |
26 |
+ |
* This software is provided "AS IS," without a warranty of any |
27 |
+ |
* kind. All express or implied conditions, representations and |
28 |
+ |
* warranties, including any implied warranty of merchantability, |
29 |
+ |
* fitness for a particular purpose or non-infringement, are hereby |
30 |
+ |
* excluded. The University of Notre Dame and its licensors shall not |
31 |
+ |
* be liable for any damages suffered by licensee as a result of |
32 |
+ |
* using, modifying or distributing the software or its |
33 |
+ |
* derivatives. In no event will the University of Notre Dame or its |
34 |
+ |
* licensors be liable for any lost revenue, profit or data, or for |
35 |
+ |
* direct, indirect, special, consequential, incidental or punitive |
36 |
+ |
* damages, however caused and regardless of the theory of liability, |
37 |
+ |
* arising out of the use of or inability to use software, even if the |
38 |
+ |
* University of Notre Dame has been advised of the possibility of |
39 |
+ |
* such damages. |
40 |
+ |
*/ |
41 |
+ |
|
42 |
|
/** |
43 |
|
* @file shapes_module.h |
44 |
|
* @author Dan Gezelter |
53 |
|
|
54 |
|
#include "config.h" |
55 |
|
|
56 |
< |
#define makeShape F90_FUNC(makeshape, MAKESHAPE) |
57 |
< |
#define completeShapeFF F90_FUNC(completeshapeff, COMPLETESHAPEFF) |
56 |
> |
#define makeShape FC_FUNC(makeshape, MAKESHAPE) |
57 |
> |
#define completeShapeFF FC_FUNC(completeshapeff, COMPLETESHAPEFF) |
58 |
> |
#define destroyShapeTypes FC_FUNC(destroyshapetypes, DESTROYSHAPETYPES) |
59 |
|
|
18 |
– |
|
60 |
|
#define SH_COS 0 |
61 |
|
#define SH_SIN 1 |
62 |
|
|
66 |
|
int* ContactFuncLValue, |
67 |
|
int* ContactFuncMValue, |
68 |
|
int* ContactFunctionType, |
69 |
< |
double* ContactFuncCoefficient, |
69 |
> |
RealType* ContactFuncCoefficient, |
70 |
|
int* nRangeFuncs, |
71 |
|
int* RangeFuncLValue, |
72 |
|
int* RangeFuncMValue, |
73 |
|
int* RangeFunctionType, |
74 |
< |
double* RangeFuncCoefficient, |
74 |
> |
RealType* RangeFuncCoefficient, |
75 |
|
int* nStrengthFuncs, |
76 |
|
int* StrengthFuncLValue, |
77 |
|
int* StrengthFuncMValue, |
78 |
|
int* StrengthFunctionType, |
79 |
< |
double* StrengthFuncCoefficient, |
80 |
< |
int* myAtid, |
79 |
> |
RealType* StrengthFuncCoefficient, |
80 |
> |
int* c_ident, |
81 |
|
int* status); |
82 |
|
|
83 |
|
void completeShapeFF( int* status); |
84 |
+ |
void destroyShapeTypes(void); |
85 |
|
} |
86 |
|
|
87 |
|
#endif |