From 3a549d83db3dc788c12377603ca66086e3615bca Mon Sep 17 00:00:00 2001 From: David Dubbeldam Date: Wed, 14 Mar 2018 17:13:46 +0100 Subject: [PATCH] Fixed Intra 1-4 bug for molecules (Reported by Hirad S. Salehi) --- src/molecule.c | 12 ++++++------ src/output.c | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/molecule.c b/src/molecule.c index 05c7bb3..4d5ad6c 100644 --- a/src/molecule.c +++ b/src/molecule.c @@ -3000,11 +3000,11 @@ void ReadComponentDefinition(int comp) B2=Components[comp].Bends[k].B; C2=Components[comp].Bends[k].C; - // case 1 + // 4 cases if((B1==A2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue; - if((B1==C2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue; + if((B1==C2)&&(C1==B2)&&(((A1==A)&&(A2==B))||((A1==B)&&(A2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue; if((A1==B2)&&(B1==A2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue; - if((A1==B2)&&(B1==C2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue; + if((A1==B2)&&(B1==C2)&&(((C1==A)&&(A2==B))||((C1==B)&&(A2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue; } } } @@ -3029,11 +3029,11 @@ void ReadComponentDefinition(int comp) B2=Components[comp].Bends[k].B; C2=Components[comp].Bends[k].C; - // case 1 + // 4 cases if((B1==A2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue; - if((B1==C2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue; + if((B1==C2)&&(C1==B2)&&(((A1==A)&&(A2==B))||((A1==B)&&(A2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue; if((A1==B2)&&(B1==A2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue; - if((A1==B2)&&(B1==C2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue; + if((A1==B2)&&(B1==C2)&&(((C1==A)&&(A2==B))||((C1==B)&&(A2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue; } } } diff --git a/src/output.c b/src/output.c index 42ceeca..b7d9792 100644 --- a/src/output.c +++ b/src/output.c @@ -252,7 +252,7 @@ void PrintPreSimulationStatusCurrentSystem(int system) fprintf(FilePtr,"Compiler and run-time data\n"); fprintf(FilePtr,"===========================================================================\n"); - fprintf(FilePtr,"%s\n","RASPA 2.0.28"); + fprintf(FilePtr,"%s\n","RASPA 2.0.29"); #if defined (__LP64__) || defined (__64BIT__) || defined (_LP64) || (__WORDSIZE == 64) fprintf(FilePtr,"Compiled as a 64-bits application\n");