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root/group/trunk/mdtools/interface_implementation/TraPPE_ExFF.cpp
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Comparing trunk/mdtools/interface_implementation/TraPPE_ExFF.cpp (file contents):
Revision 137 by chuckv, Wed Oct 16 20:02:05 2002 UTC vs.
Revision 146 by mmeineke, Fri Oct 18 16:15:05 2002 UTC

# Line 9 | Line 9 | TraPPE_ExFF::TraPPE_ExFF(){
9   #include "SRI.hpp"
10  
11  
12 + #ifdef IS_MPI
13 +
14 + int myNode;
15 +
16 + // Declare the structures that will be passed by MPI
17 +
18 + typedef struct{
19 +  char name[15];
20 +  double mass;
21 +  double epslon;
22 +  double sigma;
23 +  double dipole;
24 +  int isDipole;
25 +  int last;      //  0  -> default
26 +                 //  1  -> tells nodes to stop listening
27 +                 // -1  -> an error has occured. (handled in mpiForceField)
28 + } atomStruct;
29 + MPI_Datatype mpiAtomStructType;
30 +
31 + typedef struct{
32 +  char nameA[15];
33 +  char nameB[15];
34 +  char type[30];
35 +  double d0;
36 +  int last;      //  0  -> default
37 +                 //  1  -> tells nodes to stop listening
38 +                 // -1  -> an error has occured. (handled in mpiForceField)
39 + } bondStruct;
40 + MPI_Datatype mpiBondStructType;
41 +
42 + typedef struct{
43 +  char nameA[15];
44 +  char nameB[15];
45 +  char nameC[15];
46 +  char type[30];
47 +  double k1, k2, k3, t0;
48 +  int last;      //  0  -> default
49 +                 //  1  -> tells nodes to stop listening
50 +                 // -1  -> an error has occured. (handled in mpiForceField)
51 + } bendStruct;
52 + MPI_Datatype mpiBendStructType;
53 +
54 + typedef struct{
55 +  char nameA[15];
56 +  char nameB[15];
57 +  char nameC[15];
58 +  char nameD[15];
59 +  char type[30];
60 +  double k1, k2, k3, k4;
61 +  int last;      //  0  -> default
62 +                 //  1  -> tells nodes to stop listening
63 +                 // -1  -> an error has occured. (handled in mpiForceField)
64 + } TorsionStruct;
65 + MPI_Datatype mpiTorsionStructType;
66 +
67 + #endif
68 +
69 +
70 +
71   TraPPE_ExFF::TraPPE_ExFF(){
72  
73    char fileName[200];
# Line 16 | Line 75 | TraPPE_ExFF::TraPPE_ExFF(){
75    char* ffPath;
76    char temp[200];
77  
78 <  // generate the force file name
78 > #ifdef IS_MPI
79 >  int i;
80 >  int mpiError;
81  
82 +  mpiError = MPI_Comm_rank(MPI_COMM_WORLD,&myNode);
83 +
84 +  atomStruct atomProto; // mpiPrototype
85 +  int atomBC[3] = {15,4,2};  // block counts
86 +  MPI_Aint atomDspls[3];           // displacements
87 +  MPI_Datatype atomMbrTypes[3];    // member mpi types
88 +
89    
22 –  strcpy( fileName, "TraPPE_Ex.frc" );
23 –    fprintf( stderr,"Trying to open %s\n", fileName );
90    
91 <  // attempt to open the file in the current directory first.
91 >  MPI_Address(&atomProto.name, &atomDspls[0]);
92 >  MPI_Address(&atomProto.mass, &atomDspls[1]);
93 >  MPI_Address(&atomProto.isDipole, &atomDspls[2]);
94    
95 <  frcFile = fopen( fileName, "r" );
95 >  atomMbrTypes[0] = MPI_CHAR;
96 >  atomMbrTypes[1] = MPI_DOUBLE;
97 >  atomMbrTypes[2] = MPI_INT;
98    
99 <  if( frcFile == NULL ){
99 >  for (i=2; i >= 0; i--) atomDspls[i] -= atomDspls[0];
100 >  
101 >  MPI_Type_struct(3, atomBC, atomDspls, atomMbrTypes, &mpiAtomStructType);
102 >  MPI_Type_commit(&mpiAtomStructType);
103  
31 –    // next see if the force path enviorment variable is set
32 –    
33 –    ffPath = getenv( ffPath_env );
34 –    if( ffPath == NULL ) {
35 –      fprintf( stderr,
36 –               "Error opening the force field parameter file: %s\n"
37 –               "Have you tried setting the FORCE_PARAM_PATH environment "
38 –               "vairable?\n",
39 –               fileName );
40 –      exit( 8 );
41 –    }
104  
105  
44 –    strcpy( temp, ffPath );
45 –    strcat( temp, "/" );
46 –    strcat( temp, fileName );
47 –    strcpy( fileName, temp );
106  
107 +  if( myNode == 0 ){
108 + #endif
109 +    
110 +    // generate the force file name
111 +    
112 +    strcpy( fileName, "TraPPE_Ex.frc" );
113 +    fprintf( stderr,"Trying to open %s\n", fileName );
114 +    
115 +    // attempt to open the file in the current directory first.
116 +    
117      frcFile = fopen( fileName, "r" );
118      
119      if( frcFile == NULL ){
120        
121 <      fprintf( stderr,
122 <               "Error opening the force field parameter file: %s\n"
123 <               "Have you tried setting the FORCE_PARAM_PATH environment "
124 <               "vairable?\n",
125 <               fileName );
126 <      exit( 8 );
121 >      // next see if the force path enviorment variable is set
122 >      
123 >      ffPath = getenv( ffPath_env );
124 >      if( ffPath == NULL ) {
125 >        fprintf( stderr,
126 >                 "Error opening the force field parameter file: %s\n"
127 >                 "Have you tried setting the FORCE_PARAM_PATH environment "
128 >                 "vairable?\n",
129 >                 fileName );
130 >        exit( 8 );
131 >      }
132 >      
133 >      
134 >      strcpy( temp, ffPath );
135 >      strcat( temp, "/" );
136 >      strcat( temp, fileName );
137 >      strcpy( fileName, temp );
138 >      
139 >      frcFile = fopen( fileName, "r" );
140 >      
141 >      if( frcFile == NULL ){
142 >        
143 >        fprintf( stderr,
144 >                 "Error opening the force field parameter file: %s\n"
145 >                 "Have you tried setting the FORCE_PARAM_PATH environment "
146 >                 "vairable?\n",
147 >                 fileName );
148 >        exit( 8 );
149 >      }
150      }
151 + #ifdef IS_MPI
152    }
153 + #endif
154   }
155  
156 +
157   TraPPE_ExFF::~TraPPE_ExFF(){
158    
159    fclose( frcFile );
# Line 81 | Line 175 | void TraPPE_ExFF::initializeAtoms( void ){
175        return NULL;
176      }
177      
178 + #ifdef IS_MPI
179 +    void add( atomStruct &info ){
180 +      if( next != NULL ) next->add(info);
181 +      else{
182 +        next = new LinkedType();
183 +        strcpy(next->name, info.name);
184 +        next->isDipole = info.dipole;
185 +        next->mass     = info.mass;
186 +        next->epslon   = info.epslon;
187 +        next->sigma    = info.sigma;
188 +        next->dipole   = info.dipole;
189 +      }
190 +    }
191 +    
192 +    void duplicate( atomStruct &info ){
193 +      strcpy(info.name, name);
194 +      info.isDipole = dipole;
195 +      info.mass     = mass;
196 +      info.epslon   = epslon;
197 +      info.sigma    = sigma;
198 +      info.dipole   = dipole;
199 +      info.last     = 0;
200 +    }
201 +
202 +
203 + #endif
204 +
205      char name[15];
206      int isDipole;
207      double mass;
# Line 337 | Line 458 | void TraPPE_ExFF::initializeBonds( bond_pair* the_bond
458        if( !strcmp(nameA, key2 ) && !strcmp( nameB, key1 ) ) return this;
459        if( next != NULL ) return next->find(key1, key2);
460        return NULL;
461 +    }
462 +    
463 + #ifdef IS_MPI
464 +    void add( bondStruct &info ){
465 +      if( next != NULL ) next->add(info);
466 +      else{
467 +        next = new LinkedType();
468 +        strcpy(next->nameA, info.nameA);
469 +        strcpy(next->nameB, info.nameB);
470 +        strcpy(next->type,  info.type);
471 +        next->d0 = info.d0;
472 +      }
473      }
474      
475 +    void duplicate( bondStruct &info ){
476 +      strcpy(info.nameA, nameA);
477 +      strcpy(info.nameB, nameB);
478 +      strcpy(info.type,  type);
479 +      info.d0   = d0;
480 +      info.last = 0;
481 +    }
482 +
483 +
484 + #endif
485 +
486      char nameA[15];
487      char nameB[15];
488      char type[30];
# Line 529 | Line 673 | void TraPPE_ExFF::initializeBends( bend_set* the_bends
673        return NULL;
674      }
675      
676 + #ifdef IS_MPI
677 +
678 +    void add( bendStruct &info ){
679 +      if( next != NULL ) next->add(info);
680 +      else{
681 +        next = new LinkedType();
682 +        strcpy(next->nameA, info.nameA);
683 +        strcpy(next->nameB, info.nameB);
684 +        strcpy(next->nameC, info.nameC);
685 +        strcpy(next->type,  info.type);
686 +        next->k1 = info.k1;
687 +        next->k2 = info.k2;
688 +        next->k3 = info.k3;
689 +        next->t0 = info.t0;
690 +      }
691 +    }
692 +    
693 +    void duplicate( bendStruct &info ){
694 +      strcpy(info.nameA, nameA);
695 +      strcpy(info.nameB, nameB);
696 +      strcpy(info.nameC, nameC);
697 +      strcpy(info.type,  type);
698 +      info.k1   = k1;
699 +      info.k2   = k2;
700 +      info.k3   = k3;
701 +      info.t0   = t0;
702 +      info.last = 0;
703 +    }
704 +
705 + #endif
706 +
707      char nameA[15];
708      char nameB[15];
709      char nameC[15];
# Line 757 | Line 932 | void TraPPE_ExFF::initializeTorsions( torsion_set* the
932        return NULL;
933      }
934      
935 + #ifdef IS_MPI
936 +
937 +    void add( torsionStruct &info ){
938 +      if( next != NULL ) next->add(info);
939 +      else{
940 +        next = new LinkedType();
941 +        strcpy(next->nameA, info.nameA);
942 +        strcpy(next->nameB, info.nameB);
943 +        strcpy(next->nameC, info.nameC);
944 +        strcpy(next->type,  info.type);
945 +        next->k1 = info.k1;
946 +        next->k2 = info.k2;
947 +        next->k3 = info.k3;
948 +        next->k4 = info.k4;
949 +      }
950 +    }
951 +    
952 +    void duplicate( torsionStruct &info ){
953 +      strcpy(info.nameA, nameA);
954 +      strcpy(info.nameB, nameB);
955 +      strcpy(info.nameC, nameC);
956 +      strcpy(info.nameD, nameD);
957 +      strcpy(info.type,  type);
958 +      info.k1   = k1;
959 +      info.k2   = k2;
960 +      info.k3   = k3;
961 +      info.k4   = k4;
962 +      info.last = 0;
963 +    }
964 +
965 + #endif
966 +
967      char nameA[15];
968      char nameB[15];
969      char nameC[15];

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